XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 12-Jan-04 02:10:43 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/at3g01050/valid/c168c2/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:12-Jan-04 08:38:34 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at3g01050/valid/c168c2/analyzed_input/analyzed_14.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -976.869 COOR>REMARK E-NOE_restraints: 17.5386 COOR>REMARK E-CDIH_restraints: 0.553668 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.76265E-02 COOR>REMARK RMS-CDIH_restraints: 0.272931 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:12-Jan-04 08:19:30 created by user: COOR>ATOM 1 HA GLU 1 2.577 -0.954 -1.322 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.140 0.166 -2.446 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.451000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -16.200000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.810000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.940000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.623000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -49.415000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1688(MAXA= 36000) NBOND= 1666(MAXB= 36000) NTHETA= 2959(MAXT= 36000) NGRP= 137(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2336(MAXA= 36000) NBOND= 2098(MAXB= 36000) NTHETA= 3175(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1820(MAXA= 36000) NBOND= 1754(MAXB= 36000) NTHETA= 3003(MAXT= 36000) NGRP= 181(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2468(MAXA= 36000) NBOND= 2186(MAXB= 36000) NTHETA= 3219(MAXT= 36000) NGRP= 397(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1856(MAXA= 36000) NBOND= 1778(MAXB= 36000) NTHETA= 3015(MAXT= 36000) NGRP= 193(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2504(MAXA= 36000) NBOND= 2210(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1859(MAXA= 36000) NBOND= 1780(MAXB= 36000) NTHETA= 3016(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2507(MAXA= 36000) NBOND= 2212(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2000(MAXA= 36000) NBOND= 1874(MAXB= 36000) NTHETA= 3063(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2648(MAXA= 36000) NBOND= 2306(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2186(MAXA= 36000) NBOND= 1998(MAXB= 36000) NTHETA= 3125(MAXT= 36000) NGRP= 303(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2834(MAXA= 36000) NBOND= 2430(MAXB= 36000) NTHETA= 3341(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2270(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2918(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2300(MAXA= 36000) NBOND= 2074(MAXB= 36000) NTHETA= 3163(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2948(MAXA= 36000) NBOND= 2506(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2324(MAXA= 36000) NBOND= 2090(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 349(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2972(MAXA= 36000) NBOND= 2522(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 565(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2324(MAXA= 36000) NBOND= 2090(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 349(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2972(MAXA= 36000) NBOND= 2522(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 565(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2411(MAXA= 36000) NBOND= 2148(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3059(MAXA= 36000) NBOND= 2580(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2621(MAXA= 36000) NBOND= 2288(MAXB= 36000) NTHETA= 3270(MAXT= 36000) NGRP= 448(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3269(MAXA= 36000) NBOND= 2720(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 664(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2786(MAXA= 36000) NBOND= 2398(MAXB= 36000) NTHETA= 3325(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3434(MAXA= 36000) NBOND= 2830(MAXB= 36000) NTHETA= 3541(MAXT= 36000) NGRP= 719(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2855(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3503(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3047(MAXA= 36000) NBOND= 2572(MAXB= 36000) NTHETA= 3412(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3695(MAXA= 36000) NBOND= 3004(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 806(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3128(MAXA= 36000) NBOND= 2626(MAXB= 36000) NTHETA= 3439(MAXT= 36000) NGRP= 617(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3776(MAXA= 36000) NBOND= 3058(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3278(MAXA= 36000) NBOND= 2726(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 667(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3926(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 883(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3422(MAXA= 36000) NBOND= 2822(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4070(MAXA= 36000) NBOND= 3254(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3428(MAXA= 36000) NBOND= 2826(MAXB= 36000) NTHETA= 3539(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4076(MAXA= 36000) NBOND= 3258(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3572(MAXA= 36000) NBOND= 2922(MAXB= 36000) NTHETA= 3587(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4220(MAXA= 36000) NBOND= 3354(MAXB= 36000) NTHETA= 3803(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3740(MAXA= 36000) NBOND= 3034(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4388(MAXA= 36000) NBOND= 3466(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3779(MAXA= 36000) NBOND= 3060(MAXB= 36000) NTHETA= 3656(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4427(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3788(MAXA= 36000) NBOND= 3066(MAXB= 36000) NTHETA= 3659(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4436(MAXA= 36000) NBOND= 3498(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3860(MAXA= 36000) NBOND= 3114(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 861(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4508(MAXA= 36000) NBOND= 3546(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 1077(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3920(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 3703(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4568(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3959(MAXA= 36000) NBOND= 3180(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4607(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3980(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 3723(MAXT= 36000) NGRP= 901(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4628(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 1117(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4223(MAXA= 36000) NBOND= 3356(MAXB= 36000) NTHETA= 3804(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4871(MAXA= 36000) NBOND= 3788(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4448(MAXA= 36000) NBOND= 3506(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 1057(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5096(MAXA= 36000) NBOND= 3938(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4580(MAXA= 36000) NBOND= 3594(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5228(MAXA= 36000) NBOND= 4026(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4580(MAXA= 36000) NBOND= 3594(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5228(MAXA= 36000) NBOND= 4026(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4715(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5363(MAXA= 36000) NBOND= 4116(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4919(MAXA= 36000) NBOND= 3820(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5567(MAXA= 36000) NBOND= 4252(MAXB= 36000) NTHETA= 4252(MAXT= 36000) NGRP= 1430(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4997(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5645(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5021(MAXA= 36000) NBOND= 3888(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5669(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5021(MAXA= 36000) NBOND= 3888(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5669(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5021(MAXA= 36000) NBOND= 3888(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5669(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5021(MAXA= 36000) NBOND= 3888(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5669(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5030(MAXA= 36000) NBOND= 3894(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1251(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5678(MAXA= 36000) NBOND= 4326(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1467(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5030(MAXA= 36000) NBOND= 3894(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1251(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5030(MAXA= 36000) NBOND= 3894(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1251(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 5030 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 64 and name HA ) (resid 65 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 64 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 96 and name HA ) (resid 96 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 99 and name HN ) (resid 99 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HA ) (resid 81 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HA ) (resid 81 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 92 and name HN ) (resid 92 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 53 and name HN ) (resid 53 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 97 and name HN ) (resid 97 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 15 and name HA ) (resid 15 and name HB ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HA ) (resid 70 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HA ) (resid 19 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HA ) (resid 52 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 84 and name HA ) (resid 85 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 78 and name HA ) (resid 78 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 47 and name HN ) (resid 47 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 90 and name HA ) (resid 91 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 94 and name HA ) (resid 95 and name HD1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 94 and name HA ) (resid 95 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 55 and name HA ) (resid 55 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 55 and name HA ) (resid 55 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HA ) (resid 9 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HA ) (resid 9 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HA ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HA ) (resid 7 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HB ) (resid 67 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG12 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 59 and name HG11 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 59 and name HG12 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 91 and name HA ) (resid 91 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HA ) (resid 20 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HA ) (resid 20 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 23 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HD# ) (resid 20 and name HB ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HA ) (resid 34 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 38 and name HA ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 91 and name HA ) (resid 91 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HN ) (resid 81 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HB ) (resid 89 and name HB2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HB ) (resid 89 and name HB1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HB2 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HA ) (resid 22 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HB ) (resid 89 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB1 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB2 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HB ) (resid 25 and name HD# ) 0.000 0.000 5.930 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 25 and name HD# ) (resid 34 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HN ) (resid 9 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 88 and name HN ) (resid 88 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HB2 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HB1 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 13 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HA ) (resid 7 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HA ) (resid 81 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HA ) (resid 75 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HA ) (resid 75 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 57 and name HB2 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 57 and name HB1 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG12 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG11 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HA ) (resid 65 and name HG ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HA ) (resid 22 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HN ) (resid 86 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HN ) (resid 58 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HG ) (resid 58 and name HG ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 91 and name HN ) (resid 91 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 60 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HB ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 29 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 65 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HG2# ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 70 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 38 and name HG1# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 87 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 97 and name HA ) (resid 97 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HN ) (resid 24 and name HB# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 24 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 30 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 94 and name HN ) (resid 94 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD2 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG2# ) (resid 63 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HD# ) (resid 20 and name HG2# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HE# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HG2# ) 0.000 0.000 6.690 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 39 and name HG2# ) (resid 52 and name HB ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HE3 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HA ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD2 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 38 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 59 and name HD1# ) (resid 64 and name HA ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 91 and name HA ) (resid 91 and name HD1# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 92 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 56 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD1 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD1# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 58 and name HA ) (resid 58 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 65 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 31 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 34 and name HG ) (resid 58 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HA ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HA ) (resid 8 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 14 and name HA ) (resid 14 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HA ) (resid 15 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HD1# ) (resid 86 and name HB ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HA ) (resid 38 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 38 and name HG2# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HA ) (resid 8 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HA ) (resid 58 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD2# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 58 and name HN ) (resid 58 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB2 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG2 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 92 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 90 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 91 and name HD1# ) (resid 92 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB1 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HB ) (resid 59 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HB ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HA ) (resid 61 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 61 and name HB# ) (resid 63 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 7 and name HE22 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HA ) (resid 86 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 31 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 37 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 30 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HD# ) (resid 37 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HB1 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 35 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 65 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 8 and name HB1 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 8 and name HB2 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 91 and name HA ) (resid 92 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG1 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HB# ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HB2 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 13 and name HB2 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 13 and name HB1 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD1 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HD1# ) (resid 12 and name HZ ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HE# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 30 and name HB ) (resid 70 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HA ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 30 and name HG2# ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG1# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 15 and name HN ) (resid 15 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB2 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 28 and name HB# ) (resid 29 and name HA ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HG ) (resid 58 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 86 and name HN ) (resid 86 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HN ) (resid 10 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 87 and name HN ) (resid 87 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 64 and name HN ) (resid 64 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HN ) (resid 31 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HA ) (resid 59 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HN ) (resid 59 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 29 and name HA ) (resid 30 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 78 and name HN ) (resid 78 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 48 and name HN ) (resid 48 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HN ) (resid 14 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HG1 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HG ) (resid 9 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 23 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HN ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 66 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.020 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 90 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 13 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HG2 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 93 and name HN ) (resid 93 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 93 and name HN ) (resid 93 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 88 and name HN ) (resid 88 and name HG1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 91 and name HN ) (resid 91 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 14 and name HN ) (resid 14 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 57 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 92 and name HG2# ) (resid 93 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 92 and name HD1# ) (resid 93 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 86 and name HN ) (resid 86 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG2# ) (resid 89 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 86 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HN ) (resid 58 and name HD1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG2# ) (resid 60 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 20 and name HG2# ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG1# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HN ) (resid 52 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 20 and name HN ) (resid 20 and name HD1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HE21 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 31 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HB ) (resid 25 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 9.560 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 10 and name HB ) (resid 25 and name HZ ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HB1 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 69 and name HB2 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HB1 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 42 and name HA ) (resid 42 and name HE3 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HA ) (resid 74 and name HE# ) 0.000 0.000 7.120 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 14 and name HG ) (resid 42 and name HH2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG11 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 25 and name HD# ) (resid 29 and name HG2# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HE# ) (resid 29 and name HG2# ) 0.000 0.000 7.750 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HE# ) 0.000 0.000 8.210 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HD# ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 42 and name HZ3 ) (resid 92 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HZ ) (resid 37 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 1 and name HA ) (resid 1 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 7 and name HE2# ) (resid 24 and name HB# ) 0.000 0.000 6.030 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 6.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HB# ) (resid 10 and name HD1# ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 8 and name HB# ) (resid 75 and name HD# ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 8 and name HB# ) (resid 86 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 6.080 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HD# ) (resid 75 and name HD# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 9 and name HA ) (resid 85 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB# ) (resid 85 and name HA ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG# ) (resid 10 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG# ) (resid 22 and name HB# ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 6.830 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HB# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HB ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HG2# ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 10 and name HD1# ) (resid 34 and name HD# ) 0.000 0.000 7.580 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 11 and name HN ) (resid 85 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 11 and name HA ) (resid 22 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB# ) (resid 22 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 6.230 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB# ) (resid 22 and name HG# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HG# ) (resid 19 and name HB# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HG# ) (resid 87 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HD# ) (resid 19 and name HB# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 11 and name HE# ) (resid 87 and name HG2# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HA ) (resid 90 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB# ) (resid 20 and name HB ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 6.150 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 12 and name HD# ) (resid 38 and name HG# ) 0.000 0.000 9.280 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 12 and name HD# ) (resid 88 and name HB# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 12 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 8.230 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 8.020 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 38 and name HG# ) 0.000 0.000 9.500 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 12 and name HE# ) (resid 88 and name HB# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 13 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 13 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 13 and name HB# ) (resid 89 and name HA ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HN ) (resid 14 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 42 and name HE3 ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ3 ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 42 and name HH2 ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 43 and name HG# ) 0.000 0.000 7.950 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 43 and name HD# ) 0.000 0.000 8.760 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 90 and name HN ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 90 and name HB ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 18 and name HA ) (resid 18 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 20 and name HG1# ) (resid 21 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD# ) 0.000 0.000 5.250 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 21 and name HA# ) (resid 22 and name HA ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 22 and name HA ) (resid 85 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 22 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 22 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.560 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 23 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 23 and name HD# ) (resid 25 and name HZ ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 23 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 23 and name HE# ) (resid 25 and name HZ ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 25 and name HB# ) (resid 29 and name HG2# ) 0.000 0.000 6.050 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 25 and name HD# ) (resid 26 and name HD# ) 0.000 0.000 7.850 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 25 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 9.710 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 7.730 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 29 and name HB ) (resid 71 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HD# ) 0.000 0.000 7.790 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 30 and name HA ) (resid 71 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.900 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 34 and name HB# ) 0.000 0.000 6.670 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 65 and name HA ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 65 and name HB# ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 5.740 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 69 and name HN ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 70 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 71 and name HA ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 9.540 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 31 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 32 and name HB# ) (resid 33 and name HB# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 33 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HG ) (resid 58 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD# ) (resid 58 and name HD# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 35 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 35 and name HA ) (resid 38 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.430 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HB# ) (resid 38 and name HB ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HG# ) (resid 38 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HG# ) (resid 38 and name HB ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 35 and name HG# ) (resid 38 and name HG# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 35 and name HG# ) (resid 53 and name HB ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 36 and name HN ) (resid 53 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 36 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 36 and name HA ) (resid 53 and name HG# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 36 and name HG# ) (resid 39 and name HG1# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 36 and name HG# ) (resid 53 and name HG# ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG# ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 38 and name HB ) (resid 58 and name HD# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 38 and name HG# ) (resid 39 and name HA ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 38 and name HG# ) (resid 42 and name HE3 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 38 and name HG# ) (resid 42 and name HZ3 ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 38 and name HG# ) (resid 58 and name HD# ) 0.000 0.000 8.270 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 39 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HB# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HG# ) 0.000 0.000 7.470 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 40 and name HA ) (resid 40 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 42 and name HZ3 ) (resid 90 and name HG# ) 0.000 0.000 6.360 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 42 and name HH2 ) (resid 90 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HG1# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 44 and name HN ) (resid 44 and name HD# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 44 and name HA ) (resid 44 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 45 and name HA ) (resid 45 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.940 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 50 and name HB# ) (resid 92 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 50 and name HB# ) (resid 92 and name HD1# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 50 and name HD# ) (resid 92 and name HD1# ) 0.000 0.000 5.720 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 51 and name HN ) (resid 51 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 8.060 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 51 and name HA ) (resid 51 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 51 and name HB# ) (resid 52 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 52 and name HN ) (resid 56 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 52 and name HB ) (resid 53 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 53 and name HA ) (resid 56 and name HG# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 53 and name HG# ) (resid 67 and name HD2# ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 54 and name HB# ) (resid 55 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.900 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.170 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 57 and name HB# ) (resid 91 and name HB ) 0.000 0.000 3.040 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.620 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 58 and name HD# ) (resid 65 and name HD# ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HN ) (resid 59 and name HG1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 59 and name HA ) (resid 65 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 59 and name HB ) (resid 89 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA# ) 0.000 0.000 4.490 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.570 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG1# ) (resid 64 and name HA ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG1# ) (resid 89 and name HB# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB# ) 0.000 0.000 5.890 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB# ) (resid 88 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB# ) (resid 88 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 63 and name HN ) (resid 63 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 63 and name HA ) (resid 63 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 63 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 7.490 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 64 and name HG# ) (resid 65 and name HN ) 0.000 0.000 6.100 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HN ) (resid 65 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HD# ) (resid 66 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 65 and name HD# ) (resid 74 and name HD# ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 65 and name HD# ) (resid 74 and name HE# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 69 and name HA ) (resid 69 and name HE# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 69 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 69 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 72 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 72 and name HA ) (resid 75 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 74 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.010 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 75 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 75 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 75 and name HA ) (resid 75 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 76 and name HB# ) (resid 78 and name HG# ) 0.000 0.000 7.010 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 78 and name HG# ) (resid 79 and name HA ) 0.000 0.000 6.320 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 78 and name HG# ) (resid 79 and name HB# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 79 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 80 and name HD2# ) (resid 81 and name HD# ) 0.000 0.000 8.050 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 3 atoms have been selected out of 5030 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.730 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 81 and name HA ) (resid 81 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.250 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.380 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 85 and name HG# ) (resid 86 and name HB ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 88 and name HA ) (resid 88 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 91 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 92 and name HA ) (resid 93 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 93 and name HN ) (resid 93 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 93 and name HB# ) (resid 94 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 94 and name HA ) (resid 95 and name HD# ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 5030 SELRPN: 1 atoms have been selected out of 5030 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 99 and name HA ) (resid 99 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5030 SELRPN: 2 atoms have been selected out of 5030 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -88.95 22.75 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 130.25 23.45 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5030 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5030 force-constant= 1 135 21 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3444 atoms have been selected out of 5030 SELRPN: 3444 atoms have been selected out of 5030 SELRPN: 3444 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1586 atoms have been selected out of 5030 SELRPN: 1586 atoms have been selected out of 5030 SELRPN: 1586 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1586 atoms have been selected out of 5030 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10332 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12439 exclusions, 4145 interactions(1-4) and 8294 GB exclusions NBONDS: found 475017 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9467.112 grad(E)=13.936 E(BOND)=131.690 E(ANGL)=112.104 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1109.305 E(ELEC)=-11560.485 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9555.715 grad(E)=12.681 E(BOND)=136.422 E(ANGL)=118.794 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1101.153 E(ELEC)=-11652.357 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-9687.342 grad(E)=12.244 E(BOND)=223.828 E(ANGL)=240.401 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1074.676 E(ELEC)=-11966.520 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9857.225 grad(E)=11.157 E(BOND)=350.440 E(ANGL)=163.742 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1053.722 E(ELEC)=-12165.402 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9928.047 grad(E)=11.505 E(BOND)=579.890 E(ANGL)=119.681 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1031.760 E(ELEC)=-12399.652 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10166.688 grad(E)=11.113 E(BOND)=620.688 E(ANGL)=123.389 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1036.258 E(ELEC)=-12687.296 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-10312.884 grad(E)=12.847 E(BOND)=921.984 E(ANGL)=147.305 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1059.667 E(ELEC)=-13182.113 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10665.316 grad(E)=15.406 E(BOND)=767.319 E(ANGL)=208.668 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1121.435 E(ELEC)=-13503.011 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10667.970 grad(E)=14.744 E(BOND)=768.395 E(ANGL)=187.566 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1114.066 E(ELEC)=-13478.270 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11052.835 grad(E)=12.916 E(BOND)=719.614 E(ANGL)=181.097 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1168.415 E(ELEC)=-13862.235 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11053.236 grad(E)=12.766 E(BOND)=717.189 E(ANGL)=174.186 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1165.831 E(ELEC)=-13850.716 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11197.168 grad(E)=11.712 E(BOND)=475.760 E(ANGL)=157.589 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1158.617 E(ELEC)=-13729.408 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11203.822 grad(E)=11.098 E(BOND)=505.552 E(ANGL)=141.531 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1159.488 E(ELEC)=-13750.667 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11271.698 grad(E)=10.626 E(BOND)=423.599 E(ANGL)=123.966 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1156.878 E(ELEC)=-13716.414 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11285.935 grad(E)=10.957 E(BOND)=381.827 E(ANGL)=128.481 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1155.463 E(ELEC)=-13691.980 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11345.852 grad(E)=11.224 E(BOND)=320.984 E(ANGL)=201.816 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1140.344 E(ELEC)=-13749.270 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11346.839 grad(E)=11.012 E(BOND)=326.403 E(ANGL)=187.409 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1141.877 E(ELEC)=-13742.803 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11447.808 grad(E)=10.825 E(BOND)=282.283 E(ANGL)=178.941 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1131.082 E(ELEC)=-13780.388 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-11527.940 grad(E)=11.724 E(BOND)=290.325 E(ANGL)=173.527 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1120.845 E(ELEC)=-13852.910 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11738.497 grad(E)=11.836 E(BOND)=416.763 E(ANGL)=147.889 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1084.693 E(ELEC)=-14128.116 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-11744.332 grad(E)=12.283 E(BOND)=459.183 E(ANGL)=157.699 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1080.870 E(ELEC)=-14182.358 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475278 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11738.470 grad(E)=13.671 E(BOND)=845.565 E(ANGL)=219.242 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1041.826 E(ELEC)=-14585.377 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-11852.393 grad(E)=10.682 E(BOND)=604.612 E(ANGL)=127.908 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1057.672 E(ELEC)=-14382.858 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11889.387 grad(E)=10.507 E(BOND)=551.110 E(ANGL)=126.468 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1054.124 E(ELEC)=-14361.363 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-11925.100 grad(E)=10.820 E(BOND)=469.828 E(ANGL)=130.023 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1046.737 E(ELEC)=-14311.962 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11964.106 grad(E)=11.930 E(BOND)=423.085 E(ANGL)=194.939 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1053.016 E(ELEC)=-14375.420 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11975.694 grad(E)=10.993 E(BOND)=433.034 E(ANGL)=155.977 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1050.257 E(ELEC)=-14355.236 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12047.674 grad(E)=10.879 E(BOND)=405.671 E(ANGL)=163.125 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1064.180 E(ELEC)=-14420.923 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12063.347 grad(E)=11.277 E(BOND)=410.822 E(ANGL)=178.207 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1079.425 E(ELEC)=-14472.075 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12098.815 grad(E)=11.909 E(BOND)=374.579 E(ANGL)=151.446 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1090.506 E(ELEC)=-14455.619 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-12117.526 grad(E)=10.738 E(BOND)=383.682 E(ANGL)=134.533 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1085.803 E(ELEC)=-14461.818 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12166.199 grad(E)=10.511 E(BOND)=398.323 E(ANGL)=131.127 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1089.713 E(ELEC)=-14525.636 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-12224.818 grad(E)=11.123 E(BOND)=509.365 E(ANGL)=152.155 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1110.173 E(ELEC)=-14736.784 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-12257.188 grad(E)=11.994 E(BOND)=666.197 E(ANGL)=164.503 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1164.861 E(ELEC)=-14993.023 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-12288.454 grad(E)=10.903 E(BOND)=576.182 E(ANGL)=139.883 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1135.833 E(ELEC)=-14880.625 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12370.020 grad(E)=10.650 E(BOND)=477.125 E(ANGL)=128.651 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1156.403 E(ELEC)=-14872.473 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-12379.339 grad(E)=11.039 E(BOND)=448.143 E(ANGL)=133.259 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1167.714 E(ELEC)=-14868.729 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-12426.413 grad(E)=11.401 E(BOND)=379.179 E(ANGL)=193.670 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1176.821 E(ELEC)=-14916.356 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-12441.218 grad(E)=10.764 E(BOND)=389.517 E(ANGL)=156.451 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1173.217 E(ELEC)=-14900.676 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12491.221 grad(E)=10.758 E(BOND)=360.097 E(ANGL)=156.773 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1165.642 E(ELEC)=-14914.006 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (refx=x) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5030 SELRPN: 0 atoms have been selected out of 5030 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15090 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12439 exclusions, 4145 interactions(1-4) and 8294 GB exclusions NBONDS: found 475873 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12491.221 grad(E)=10.758 E(BOND)=360.097 E(ANGL)=156.773 | | E(DIHE)=722.012 E(IMPR)=0.169 E(VDW )=1165.642 E(ELEC)=-14914.006 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12458.771 grad(E)=10.641 E(BOND)=353.603 E(ANGL)=155.312 | | E(DIHE)=721.950 E(IMPR)=43.229 E(VDW )=1163.847 E(ELEC)=-14914.750 | | E(HARM)=0.001 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=17.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12491.891 grad(E)=10.739 E(BOND)=359.684 E(ANGL)=156.681 | | E(DIHE)=722.009 E(IMPR)=0.169 E(VDW )=1165.530 E(ELEC)=-14914.052 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=17.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12453.845 grad(E)=10.774 E(BOND)=356.617 E(ANGL)=155.993 | | E(DIHE)=721.979 E(IMPR)=43.217 E(VDW )=1164.688 E(ELEC)=-14914.401 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=17.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12492.038 grad(E)=10.735 E(BOND)=359.594 E(ANGL)=156.661 | | E(DIHE)=722.008 E(IMPR)=0.169 E(VDW )=1165.505 E(ELEC)=-14914.062 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=17.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12451.431 grad(E)=10.839 E(BOND)=358.099 E(ANGL)=156.326 | | E(DIHE)=721.993 E(IMPR)=43.211 E(VDW )=1165.096 E(ELEC)=-14914.232 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=17.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12492.073 grad(E)=10.735 E(BOND)=359.573 E(ANGL)=156.656 | | E(DIHE)=722.007 E(IMPR)=0.169 E(VDW )=1165.499 E(ELEC)=-14914.065 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=17.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.236 grad(E)=10.871 E(BOND)=358.834 E(ANGL)=156.491 | | E(DIHE)=722.000 E(IMPR)=43.208 E(VDW )=1165.298 E(ELEC)=-14914.148 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12492.081 grad(E)=10.734 E(BOND)=359.568 E(ANGL)=156.655 | | E(DIHE)=722.007 E(IMPR)=0.169 E(VDW )=1165.498 E(ELEC)=-14914.065 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=17.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12492.678 grad(E)=10.718 E(BOND)=359.201 E(ANGL)=156.573 | | E(DIHE)=722.004 E(IMPR)=0.169 E(VDW )=1165.398 E(ELEC)=-14914.107 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=17.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12492.977 grad(E)=10.710 E(BOND)=359.017 E(ANGL)=156.532 | | E(DIHE)=722.002 E(IMPR)=0.169 E(VDW )=1165.348 E(ELEC)=-14914.128 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.126 grad(E)=10.706 E(BOND)=358.926 E(ANGL)=156.511 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.323 E(ELEC)=-14914.138 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.200 grad(E)=10.704 E(BOND)=358.880 E(ANGL)=156.501 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.310 E(ELEC)=-14914.143 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.238 grad(E)=10.703 E(BOND)=358.857 E(ANGL)=156.496 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.304 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.217 grad(E)=10.872 E(BOND)=358.846 E(ANGL)=156.493 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.301 E(ELEC)=-14914.147 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.238 grad(E)=10.703 E(BOND)=358.857 E(ANGL)=156.496 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.304 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.208 grad(E)=10.872 E(BOND)=358.851 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.302 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.238 grad(E)=10.703 E(BOND)=358.857 E(ANGL)=156.496 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.304 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.242 grad(E)=10.703 E(BOND)=358.854 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.245 grad(E)=10.703 E(BOND)=358.853 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.302 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.302 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15090 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12460.738 grad(E)=10.588 E(BOND)=352.413 E(ANGL)=155.040 | | E(DIHE)=721.938 E(IMPR)=43.234 E(VDW )=1163.504 E(ELEC)=-14914.894 | | E(HARM)=0.001 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=17.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.868 grad(E)=10.854 E(BOND)=358.445 E(ANGL)=156.403 | | E(DIHE)=721.997 E(IMPR)=43.209 E(VDW )=1165.191 E(ELEC)=-14914.193 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.209 grad(E)=10.872 E(BOND)=358.850 E(ANGL)=156.494 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.302 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.208 grad(E)=10.872 E(BOND)=358.851 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.302 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.302 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.302 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12450.207 grad(E)=10.872 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=43.208 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44082 6.63034 -22.56653 velocity [A/ps] : 0.00764 -0.02076 0.00258 ang. mom. [amu A/ps] : 62149.25492 89916.00187 -24322.59477 kin. ener. [Kcal/mol] : 0.14903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44082 6.63034 -22.56653 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11016.048 E(kin)=1477.198 temperature=98.524 | | Etotal =-12493.246 grad(E)=10.703 E(BOND)=358.852 E(ANGL)=156.495 | | E(DIHE)=722.001 E(IMPR)=0.169 E(VDW )=1165.303 E(ELEC)=-14914.146 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10757.415 E(kin)=1499.344 temperature=100.001 | | Etotal =-12256.759 grad(E)=14.355 E(BOND)=693.913 E(ANGL)=486.997 | | E(DIHE)=698.012 E(IMPR)=61.368 E(VDW )=840.951 E(ELEC)=-15714.199 | | E(HARM)=663.362 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=11.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10717.425 E(kin)=1480.396 temperature=98.737 | | Etotal =-12197.822 grad(E)=13.851 E(BOND)=600.976 E(ANGL)=389.384 | | E(DIHE)=702.304 E(IMPR)=62.587 E(VDW )=855.617 E(ELEC)=-15381.990 | | E(HARM)=560.888 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=9.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.030 E(kin)=103.806 temperature=6.923 | | Etotal =101.169 grad(E)=1.330 E(BOND)=78.892 E(ANGL)=78.164 | | E(DIHE)=7.334 E(IMPR)=11.255 E(VDW )=90.244 E(ELEC)=219.772 | | E(HARM)=247.844 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=2.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11054.714 E(kin)=1552.684 temperature=103.558 | | Etotal =-12607.398 grad(E)=14.050 E(BOND)=637.016 E(ANGL)=475.918 | | E(DIHE)=694.555 E(IMPR)=94.472 E(VDW )=850.851 E(ELEC)=-16015.396 | | E(HARM)=639.311 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=11.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10904.186 E(kin)=1550.425 temperature=103.407 | | Etotal =-12454.611 grad(E)=13.564 E(BOND)=613.723 E(ANGL)=479.203 | | E(DIHE)=694.874 E(IMPR)=83.649 E(VDW )=859.737 E(ELEC)=-15885.710 | | E(HARM)=683.506 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=12.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.255 E(kin)=61.984 temperature=4.134 | | Etotal =100.211 grad(E)=1.005 E(BOND)=74.219 E(ANGL)=33.984 | | E(DIHE)=2.968 E(IMPR)=10.556 E(VDW )=17.353 E(ELEC)=86.599 | | E(HARM)=15.853 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=1.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10810.806 E(kin)=1515.410 temperature=101.072 | | Etotal =-12326.216 grad(E)=13.707 E(BOND)=607.349 E(ANGL)=434.294 | | E(DIHE)=698.589 E(IMPR)=73.118 E(VDW )=857.677 E(ELEC)=-15633.850 | | E(HARM)=622.197 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=11.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.084 E(kin)=92.385 temperature=6.162 | | Etotal =163.168 grad(E)=1.187 E(BOND)=76.856 E(ANGL)=75.160 | | E(DIHE)=6.716 E(IMPR)=15.164 E(VDW )=65.014 E(ELEC)=302.214 | | E(HARM)=186.005 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=2.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11183.891 E(kin)=1555.181 temperature=103.725 | | Etotal =-12739.072 grad(E)=12.497 E(BOND)=534.823 E(ANGL)=368.608 | | E(DIHE)=696.642 E(IMPR)=81.683 E(VDW )=852.382 E(ELEC)=-15913.349 | | E(HARM)=624.747 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=11.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11153.350 E(kin)=1520.407 temperature=101.405 | | Etotal =-12673.757 grad(E)=13.004 E(BOND)=582.470 E(ANGL)=430.877 | | E(DIHE)=692.942 E(IMPR)=92.453 E(VDW )=863.874 E(ELEC)=-15956.980 | | E(HARM)=605.918 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=11.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.009 E(kin)=54.820 temperature=3.656 | | Etotal =51.928 grad(E)=0.829 E(BOND)=69.796 E(ANGL)=29.846 | | E(DIHE)=2.870 E(IMPR)=7.121 E(VDW )=7.557 E(ELEC)=52.310 | | E(HARM)=15.026 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=1.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10924.987 E(kin)=1517.076 temperature=101.183 | | Etotal =-12442.063 grad(E)=13.473 E(BOND)=599.056 E(ANGL)=433.155 | | E(DIHE)=696.707 E(IMPR)=79.563 E(VDW )=859.742 E(ELEC)=-15741.560 | | E(HARM)=616.771 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=11.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.637 E(kin)=81.837 temperature=5.458 | | Etotal =213.282 grad(E)=1.131 E(BOND)=75.493 E(ANGL)=63.762 | | E(DIHE)=6.317 E(IMPR)=15.915 E(VDW )=53.343 E(ELEC)=291.554 | | E(HARM)=152.313 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=2.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11211.822 E(kin)=1446.836 temperature=96.498 | | Etotal =-12658.658 grad(E)=13.118 E(BOND)=556.755 E(ANGL)=418.797 | | E(DIHE)=700.672 E(IMPR)=77.772 E(VDW )=855.010 E(ELEC)=-15917.930 | | E(HARM)=634.966 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=11.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11210.528 E(kin)=1501.984 temperature=100.177 | | Etotal =-12712.512 grad(E)=12.903 E(BOND)=567.283 E(ANGL)=403.650 | | E(DIHE)=697.315 E(IMPR)=78.109 E(VDW )=832.632 E(ELEC)=-15923.951 | | E(HARM)=617.989 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=11.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.893 E(kin)=40.071 temperature=2.673 | | Etotal =37.674 grad(E)=0.527 E(BOND)=67.956 E(ANGL)=22.458 | | E(DIHE)=2.691 E(IMPR)=3.033 E(VDW )=12.699 E(ELEC)=52.385 | | E(HARM)=13.944 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=1.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10996.372 E(kin)=1513.303 temperature=100.932 | | Etotal =-12509.675 grad(E)=13.330 E(BOND)=591.113 E(ANGL)=425.779 | | E(DIHE)=696.859 E(IMPR)=79.200 E(VDW )=852.965 E(ELEC)=-15787.158 | | E(HARM)=617.075 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=11.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.016 E(kin)=73.939 temperature=4.931 | | Etotal =219.513 grad(E)=1.044 E(BOND)=74.955 E(ANGL)=57.780 | | E(DIHE)=5.640 E(IMPR)=13.880 E(VDW )=48.085 E(ELEC)=265.850 | | E(HARM)=132.092 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43631 6.63106 -22.56400 velocity [A/ps] : -0.01541 0.02308 -0.02239 ang. mom. [amu A/ps] : 57917.98466 23729.27444 -61689.00915 kin. ener. [Kcal/mol] : 0.38211 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43631 6.63106 -22.56400 velocity [A/ps] : 0.03435 0.00775 0.01252 ang. mom. [amu A/ps] : -32392.34305-133533.57138 145117.53868 kin. ener. [Kcal/mol] : 0.41981 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43631 6.63106 -22.56400 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10276.568 E(kin)=3017.055 temperature=201.226 | | Etotal =-13293.624 grad(E)=12.988 E(BOND)=556.755 E(ANGL)=418.797 | | E(DIHE)=700.672 E(IMPR)=77.772 E(VDW )=855.010 E(ELEC)=-15917.930 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=11.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8397.379 E(kin)=2803.637 temperature=186.992 | | Etotal =-11201.016 grad(E)=22.540 E(BOND)=1210.824 E(ANGL)=831.156 | | E(DIHE)=693.372 E(IMPR)=81.897 E(VDW )=727.584 E(ELEC)=-15820.400 | | E(HARM)=1056.852 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=14.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9136.071 E(kin)=2691.768 temperature=179.531 | | Etotal =-11827.839 grad(E)=20.230 E(BOND)=997.550 E(ANGL)=700.265 | | E(DIHE)=695.260 E(IMPR)=81.489 E(VDW )=820.720 E(ELEC)=-15944.561 | | E(HARM)=801.876 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=15.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=603.496 E(kin)=188.391 temperature=12.565 | | Etotal =508.296 grad(E)=1.960 E(BOND)=122.803 E(ANGL)=98.881 | | E(DIHE)=2.904 E(IMPR)=2.006 E(VDW )=48.920 E(ELEC)=86.159 | | E(HARM)=368.015 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=2.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8526.704 E(kin)=2954.309 temperature=197.041 | | Etotal =-11481.014 grad(E)=22.528 E(BOND)=1123.681 E(ANGL)=867.418 | | E(DIHE)=694.162 E(IMPR)=92.616 E(VDW )=880.365 E(ELEC)=-16097.238 | | E(HARM)=942.163 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=11.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8438.944 E(kin)=3025.654 temperature=201.800 | | Etotal =-11464.598 grad(E)=21.523 E(BOND)=1090.457 E(ANGL)=805.333 | | E(DIHE)=693.947 E(IMPR)=88.736 E(VDW )=816.443 E(ELEC)=-15955.686 | | E(HARM)=977.700 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=13.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.985 E(kin)=118.181 temperature=7.882 | | Etotal =123.077 grad(E)=1.181 E(BOND)=100.684 E(ANGL)=63.560 | | E(DIHE)=1.720 E(IMPR)=4.594 E(VDW )=40.867 E(ELEC)=88.061 | | E(HARM)=25.155 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=2.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8787.508 E(kin)=2858.711 temperature=190.665 | | Etotal =-11646.218 grad(E)=20.877 E(BOND)=1044.004 E(ANGL)=752.799 | | E(DIHE)=694.603 E(IMPR)=85.113 E(VDW )=818.582 E(ELEC)=-15950.124 | | E(HARM)=889.788 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=14.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=551.958 E(kin)=229.344 temperature=15.296 | | Etotal =411.998 grad(E)=1.743 E(BOND)=121.519 E(ANGL)=98.329 | | E(DIHE)=2.475 E(IMPR)=5.069 E(VDW )=45.125 E(ELEC)=87.293 | | E(HARM)=275.250 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=2.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8443.887 E(kin)=3070.353 temperature=204.781 | | Etotal =-11514.240 grad(E)=20.733 E(BOND)=1017.492 E(ANGL)=735.174 | | E(DIHE)=697.621 E(IMPR)=94.522 E(VDW )=806.336 E(ELEC)=-15819.561 | | E(HARM)=934.145 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=17.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8508.632 E(kin)=2986.852 temperature=199.212 | | Etotal =-11495.485 grad(E)=21.317 E(BOND)=1072.225 E(ANGL)=780.882 | | E(DIHE)=694.172 E(IMPR)=95.726 E(VDW )=850.749 E(ELEC)=-15923.008 | | E(HARM)=912.042 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=16.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.649 E(kin)=99.204 temperature=6.617 | | Etotal =101.350 grad(E)=1.039 E(BOND)=98.045 E(ANGL)=50.412 | | E(DIHE)=2.306 E(IMPR)=4.567 E(VDW )=19.700 E(ELEC)=75.719 | | E(HARM)=18.359 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=2.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8694.549 E(kin)=2901.425 temperature=193.514 | | Etotal =-11595.974 grad(E)=21.023 E(BOND)=1053.411 E(ANGL)=762.160 | | E(DIHE)=694.460 E(IMPR)=88.651 E(VDW )=829.304 E(ELEC)=-15941.085 | | E(HARM)=897.206 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=15.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=469.746 E(kin)=204.927 temperature=13.668 | | Etotal =348.761 grad(E)=1.558 E(BOND)=115.004 E(ANGL)=86.418 | | E(DIHE)=2.429 E(IMPR)=7.008 E(VDW )=41.434 E(ELEC)=84.584 | | E(HARM)=225.235 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=2.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8556.845 E(kin)=2957.581 temperature=197.259 | | Etotal =-11514.426 grad(E)=21.342 E(BOND)=1048.120 E(ANGL)=727.386 | | E(DIHE)=704.836 E(IMPR)=81.206 E(VDW )=906.016 E(ELEC)=-15843.414 | | E(HARM)=838.778 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=15.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8505.378 E(kin)=3016.291 temperature=201.175 | | Etotal =-11521.669 grad(E)=21.337 E(BOND)=1058.040 E(ANGL)=765.551 | | E(DIHE)=699.417 E(IMPR)=85.966 E(VDW )=809.534 E(ELEC)=-15893.718 | | E(HARM)=934.622 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=13.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.875 E(kin)=67.813 temperature=4.523 | | Etotal =67.568 grad(E)=0.606 E(BOND)=83.208 E(ANGL)=34.290 | | E(DIHE)=3.389 E(IMPR)=3.051 E(VDW )=36.078 E(ELEC)=69.682 | | E(HARM)=38.470 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=1.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8647.256 E(kin)=2930.141 temperature=195.429 | | Etotal =-11577.397 grad(E)=21.102 E(BOND)=1054.568 E(ANGL)=763.008 | | E(DIHE)=695.699 E(IMPR)=87.979 E(VDW )=824.361 E(ELEC)=-15929.243 | | E(HARM)=906.560 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=15.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=415.211 E(kin)=187.403 temperature=12.499 | | Etotal =305.618 grad(E)=1.389 E(BOND)=107.955 E(ANGL)=76.793 | | E(DIHE)=3.450 E(IMPR)=6.365 E(VDW )=41.064 E(ELEC)=83.669 | | E(HARM)=196.674 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=2.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43689 6.63007 -22.56424 velocity [A/ps] : 0.00188 0.00955 0.02123 ang. mom. [amu A/ps] : 93897.84304-192078.62047-200093.66956 kin. ener. [Kcal/mol] : 0.16396 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43689 6.63007 -22.56424 velocity [A/ps] : -0.03534 0.00291 0.00412 ang. mom. [amu A/ps] : 30086.31689 -55006.13129-114723.05207 kin. ener. [Kcal/mol] : 0.38308 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43689 6.63007 -22.56424 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7803.389 E(kin)=4549.815 temperature=303.455 | | Etotal =-12353.204 grad(E)=20.960 E(BOND)=1048.120 E(ANGL)=727.386 | | E(DIHE)=704.836 E(IMPR)=81.206 E(VDW )=906.016 E(ELEC)=-15843.414 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=15.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5529.588 E(kin)=4337.679 temperature=289.307 | | Etotal =-9867.267 grad(E)=29.203 E(BOND)=1768.148 E(ANGL)=1159.238 | | E(DIHE)=702.943 E(IMPR)=99.574 E(VDW )=742.083 E(ELEC)=-15713.922 | | E(HARM)=1355.536 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=14.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6446.272 E(kin)=4126.828 temperature=275.244 | | Etotal =-10573.100 grad(E)=26.910 E(BOND)=1523.093 E(ANGL)=1048.443 | | E(DIHE)=700.307 E(IMPR)=92.227 E(VDW )=878.924 E(ELEC)=-15907.334 | | E(HARM)=1069.497 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=15.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=756.424 E(kin)=216.392 temperature=14.433 | | Etotal =649.967 grad(E)=1.780 E(BOND)=140.258 E(ANGL)=117.122 | | E(DIHE)=3.032 E(IMPR)=3.697 E(VDW )=86.098 E(ELEC)=128.807 | | E(HARM)=481.484 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=2.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5619.309 E(kin)=4460.902 temperature=297.525 | | Etotal =-10080.211 grad(E)=29.198 E(BOND)=1672.376 E(ANGL)=1245.718 | | E(DIHE)=686.180 E(IMPR)=99.038 E(VDW )=966.101 E(ELEC)=-15997.484 | | E(HARM)=1225.042 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=17.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5572.366 E(kin)=4516.577 temperature=301.239 | | Etotal =-10088.943 grad(E)=28.319 E(BOND)=1648.413 E(ANGL)=1153.207 | | E(DIHE)=695.981 E(IMPR)=102.850 E(VDW )=842.586 E(ELEC)=-15794.430 | | E(HARM)=1236.834 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=19.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.464 E(kin)=109.337 temperature=7.292 | | Etotal =110.886 grad(E)=0.976 E(BOND)=102.206 E(ANGL)=70.934 | | E(DIHE)=6.294 E(IMPR)=2.328 E(VDW )=75.859 E(ELEC)=105.296 | | E(HARM)=28.664 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6009.319 E(kin)=4321.703 temperature=288.241 | | Etotal =-10331.021 grad(E)=27.614 E(BOND)=1585.753 E(ANGL)=1100.825 | | E(DIHE)=698.144 E(IMPR)=97.539 E(VDW )=860.755 E(ELEC)=-15850.882 | | E(HARM)=1153.166 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=17.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=691.145 E(kin)=259.550 temperature=17.311 | | Etotal =525.337 grad(E)=1.599 E(BOND)=137.788 E(ANGL)=110.084 | | E(DIHE)=5.393 E(IMPR)=6.145 E(VDW )=83.149 E(ELEC)=130.484 | | E(HARM)=351.176 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5555.783 E(kin)=4493.536 temperature=299.702 | | Etotal =-10049.319 grad(E)=28.066 E(BOND)=1586.100 E(ANGL)=1143.888 | | E(DIHE)=693.014 E(IMPR)=95.979 E(VDW )=829.670 E(ELEC)=-15632.558 | | E(HARM)=1212.500 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=15.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5612.279 E(kin)=4487.144 temperature=299.275 | | Etotal =-10099.423 grad(E)=28.207 E(BOND)=1635.298 E(ANGL)=1158.844 | | E(DIHE)=689.870 E(IMPR)=99.490 E(VDW )=892.992 E(ELEC)=-15798.609 | | E(HARM)=1196.712 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=20.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.220 E(kin)=95.062 temperature=6.340 | | Etotal =101.181 grad(E)=0.865 E(BOND)=97.189 E(ANGL)=57.315 | | E(DIHE)=2.325 E(IMPR)=3.767 E(VDW )=33.802 E(ELEC)=96.697 | | E(HARM)=10.823 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=3.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5876.972 E(kin)=4376.850 temperature=291.919 | | Etotal =-10253.822 grad(E)=27.812 E(BOND)=1602.268 E(ANGL)=1120.164 | | E(DIHE)=695.386 E(IMPR)=98.189 E(VDW )=871.501 E(ELEC)=-15833.457 | | E(HARM)=1167.681 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=18.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=594.875 E(kin)=232.391 temperature=15.500 | | Etotal =446.450 grad(E)=1.426 E(BOND)=127.871 E(ANGL)=99.610 | | E(DIHE)=6.033 E(IMPR)=5.545 E(VDW )=72.257 E(ELEC)=122.779 | | E(HARM)=287.536 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=3.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5635.924 E(kin)=4606.896 temperature=307.263 | | Etotal =-10242.821 grad(E)=27.706 E(BOND)=1541.183 E(ANGL)=1079.673 | | E(DIHE)=706.280 E(IMPR)=94.204 E(VDW )=885.251 E(ELEC)=-15732.222 | | E(HARM)=1154.577 E(CDIH)=10.298 E(NCS )=0.000 E(NOE )=17.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5562.924 E(kin)=4514.266 temperature=301.084 | | Etotal =-10077.190 grad(E)=28.339 E(BOND)=1636.979 E(ANGL)=1147.916 | | E(DIHE)=697.279 E(IMPR)=101.782 E(VDW )=839.366 E(ELEC)=-15773.952 | | E(HARM)=1248.791 E(CDIH)=7.134 E(NCS )=0.000 E(NOE )=17.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.922 E(kin)=67.737 temperature=4.518 | | Etotal =78.331 grad(E)=0.523 E(BOND)=91.756 E(ANGL)=39.060 | | E(DIHE)=3.210 E(IMPR)=3.931 E(VDW )=21.243 E(ELEC)=85.638 | | E(HARM)=38.799 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=2.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5798.460 E(kin)=4411.204 temperature=294.211 | | Etotal =-10209.664 grad(E)=27.944 E(BOND)=1610.946 E(ANGL)=1127.102 | | E(DIHE)=695.859 E(IMPR)=99.087 E(VDW )=863.467 E(ELEC)=-15818.581 | | E(HARM)=1187.959 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=18.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=533.032 E(kin)=212.584 temperature=14.179 | | Etotal =396.071 grad(E)=1.282 E(BOND)=120.806 E(ANGL)=89.260 | | E(DIHE)=5.527 E(IMPR)=5.417 E(VDW )=64.979 E(ELEC)=117.488 | | E(HARM)=252.225 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43768 6.63117 -22.56225 velocity [A/ps] : -0.00305 0.00915 -0.03587 ang. mom. [amu A/ps] : -96736.90709 -3516.78249 237187.23432 kin. ener. [Kcal/mol] : 0.41470 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43768 6.63117 -22.56225 velocity [A/ps] : 0.03492 -0.00273 0.03388 ang. mom. [amu A/ps] : 13450.11490 216527.02164 30456.26152 kin. ener. [Kcal/mol] : 0.71366 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43768 6.63117 -22.56225 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5509.324 E(kin)=5888.074 temperature=392.712 | | Etotal =-11397.398 grad(E)=27.320 E(BOND)=1541.183 E(ANGL)=1079.673 | | E(DIHE)=706.280 E(IMPR)=94.204 E(VDW )=885.251 E(ELEC)=-15732.222 | | E(HARM)=0.000 E(CDIH)=10.298 E(NCS )=0.000 E(NOE )=17.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2592.042 E(kin)=5792.035 temperature=386.307 | | Etotal =-8384.077 grad(E)=34.217 E(BOND)=2189.938 E(ANGL)=1584.153 | | E(DIHE)=695.884 E(IMPR)=114.835 E(VDW )=704.252 E(ELEC)=-15371.845 | | E(HARM)=1667.904 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=25.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3808.716 E(kin)=5519.751 temperature=368.146 | | Etotal =-9328.468 grad(E)=32.002 E(BOND)=2000.375 E(ANGL)=1421.509 | | E(DIHE)=698.202 E(IMPR)=109.727 E(VDW )=850.565 E(ELEC)=-15720.629 | | E(HARM)=1282.891 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=20.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=969.197 E(kin)=231.625 temperature=15.449 | | Etotal =847.714 grad(E)=1.659 E(BOND)=158.089 E(ANGL)=120.789 | | E(DIHE)=2.385 E(IMPR)=6.152 E(VDW )=91.777 E(ELEC)=177.556 | | E(HARM)=582.582 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=3.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2605.566 E(kin)=5991.074 temperature=399.582 | | Etotal =-8596.640 grad(E)=34.194 E(BOND)=2250.659 E(ANGL)=1634.334 | | E(DIHE)=704.103 E(IMPR)=121.502 E(VDW )=935.542 E(ELEC)=-15833.429 | | E(HARM)=1566.494 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=18.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.804 E(kin)=6005.042 temperature=400.514 | | Etotal =-8573.846 grad(E)=33.756 E(BOND)=2196.774 E(ANGL)=1568.809 | | E(DIHE)=700.304 E(IMPR)=116.222 E(VDW )=807.427 E(ELEC)=-15534.398 | | E(HARM)=1543.445 E(CDIH)=7.922 E(NCS )=0.000 E(NOE )=19.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.505 E(kin)=70.920 temperature=4.730 | | Etotal =73.222 grad(E)=0.504 E(BOND)=105.020 E(ANGL)=60.953 | | E(DIHE)=5.163 E(IMPR)=2.519 E(VDW )=83.978 E(ELEC)=145.700 | | E(HARM)=31.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3188.760 E(kin)=5762.397 temperature=384.330 | | Etotal =-8951.157 grad(E)=32.879 E(BOND)=2098.575 E(ANGL)=1495.159 | | E(DIHE)=699.253 E(IMPR)=112.974 E(VDW )=828.996 E(ELEC)=-15627.514 | | E(HARM)=1413.168 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=19.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=924.268 E(kin)=297.013 temperature=19.810 | | Etotal =710.179 grad(E)=1.508 E(BOND)=166.294 E(ANGL)=120.735 | | E(DIHE)=4.157 E(IMPR)=5.713 E(VDW )=90.570 E(ELEC)=187.210 | | E(HARM)=432.612 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=3.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2664.161 E(kin)=6003.753 temperature=400.428 | | Etotal =-8667.915 grad(E)=33.460 E(BOND)=2141.588 E(ANGL)=1523.531 | | E(DIHE)=702.280 E(IMPR)=96.090 E(VDW )=809.283 E(ELEC)=-15473.665 | | E(HARM)=1499.233 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=28.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2689.704 E(kin)=6005.938 temperature=400.573 | | Etotal =-8695.642 grad(E)=33.512 E(BOND)=2160.146 E(ANGL)=1555.341 | | E(DIHE)=702.177 E(IMPR)=106.469 E(VDW )=861.240 E(ELEC)=-15618.802 | | E(HARM)=1509.685 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=19.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.035 E(kin)=72.405 temperature=4.829 | | Etotal =73.878 grad(E)=0.548 E(BOND)=78.401 E(ANGL)=54.860 | | E(DIHE)=4.421 E(IMPR)=6.013 E(VDW )=36.698 E(ELEC)=111.616 | | E(HARM)=34.776 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3022.408 E(kin)=5843.577 temperature=389.744 | | Etotal =-8865.985 grad(E)=33.090 E(BOND)=2119.099 E(ANGL)=1515.220 | | E(DIHE)=700.228 E(IMPR)=110.806 E(VDW )=839.744 E(ELEC)=-15624.610 | | E(HARM)=1445.340 E(CDIH)=8.228 E(NCS )=0.000 E(NOE )=19.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=790.802 E(kin)=271.550 temperature=18.111 | | Etotal =593.771 grad(E)=1.306 E(BOND)=146.038 E(ANGL)=107.359 | | E(DIHE)=4.465 E(IMPR)=6.574 E(VDW )=78.413 E(ELEC)=165.936 | | E(HARM)=356.710 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=3.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2755.903 E(kin)=6117.136 temperature=407.990 | | Etotal =-8873.039 grad(E)=33.029 E(BOND)=2080.792 E(ANGL)=1450.776 | | E(DIHE)=702.921 E(IMPR)=97.052 E(VDW )=833.286 E(ELEC)=-15496.440 | | E(HARM)=1415.565 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=33.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2673.057 E(kin)=6015.417 temperature=401.206 | | Etotal =-8688.475 grad(E)=33.547 E(BOND)=2153.866 E(ANGL)=1553.616 | | E(DIHE)=699.033 E(IMPR)=106.321 E(VDW )=782.362 E(ELEC)=-15537.401 | | E(HARM)=1526.112 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=19.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.628 E(kin)=55.474 temperature=3.700 | | Etotal =71.268 grad(E)=0.376 E(BOND)=87.525 E(ANGL)=44.563 | | E(DIHE)=2.191 E(IMPR)=6.243 E(VDW )=32.176 E(ELEC)=74.332 | | E(HARM)=49.652 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=6.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2935.070 E(kin)=5886.537 temperature=392.610 | | Etotal =-8821.607 grad(E)=33.204 E(BOND)=2127.790 E(ANGL)=1524.819 | | E(DIHE)=699.929 E(IMPR)=109.685 E(VDW )=825.398 E(ELEC)=-15602.808 | | E(HARM)=1465.533 E(CDIH)=8.195 E(NCS )=0.000 E(NOE )=19.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=701.519 E(kin)=248.215 temperature=16.555 | | Etotal =521.153 grad(E)=1.163 E(BOND)=134.675 E(ANGL)=97.043 | | E(DIHE)=4.052 E(IMPR)=6.777 E(VDW )=74.078 E(ELEC)=153.161 | | E(HARM)=311.883 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=4.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43399 6.63216 -22.56761 velocity [A/ps] : -0.01809 -0.01318 -0.03858 ang. mom. [amu A/ps] : 144976.61814-405234.66066 -96873.80317 kin. ener. [Kcal/mol] : 0.59801 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43399 6.63216 -22.56761 velocity [A/ps] : -0.02940 -0.00013 -0.05554 ang. mom. [amu A/ps] : -60305.43313 -70749.39522 -60498.36024 kin. ener. [Kcal/mol] : 1.18676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43399 6.63216 -22.56761 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2801.509 E(kin)=7487.094 temperature=499.361 | | Etotal =-10288.603 grad(E)=32.498 E(BOND)=2080.792 E(ANGL)=1450.776 | | E(DIHE)=702.921 E(IMPR)=97.052 E(VDW )=833.286 E(ELEC)=-15496.440 | | E(HARM)=0.000 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=33.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=424.525 E(kin)=7278.799 temperature=485.468 | | Etotal =-6854.274 grad(E)=38.663 E(BOND)=2793.539 E(ANGL)=1941.033 | | E(DIHE)=695.427 E(IMPR)=127.689 E(VDW )=638.396 E(ELEC)=-15151.007 | | E(HARM)=2064.906 E(CDIH)=10.616 E(NCS )=0.000 E(NOE )=25.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1010.262 E(kin)=6964.921 temperature=464.534 | | Etotal =-7975.183 grad(E)=36.713 E(BOND)=2505.668 E(ANGL)=1782.468 | | E(DIHE)=693.275 E(IMPR)=114.467 E(VDW )=788.448 E(ELEC)=-15415.203 | | E(HARM)=1525.416 E(CDIH)=9.897 E(NCS )=0.000 E(NOE )=20.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1091.438 E(kin)=247.519 temperature=16.509 | | Etotal =1002.441 grad(E)=1.571 E(BOND)=185.411 E(ANGL)=140.470 | | E(DIHE)=6.439 E(IMPR)=6.023 E(VDW )=72.684 E(ELEC)=146.118 | | E(HARM)=699.596 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=400.425 E(kin)=7470.880 temperature=498.279 | | Etotal =-7070.455 grad(E)=39.391 E(BOND)=2842.838 E(ANGL)=1999.130 | | E(DIHE)=692.574 E(IMPR)=121.353 E(VDW )=850.630 E(ELEC)=-15443.424 | | E(HARM)=1833.375 E(CDIH)=11.828 E(NCS )=0.000 E(NOE )=21.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=462.274 E(kin)=7507.465 temperature=500.719 | | Etotal =-7045.191 grad(E)=38.666 E(BOND)=2731.199 E(ANGL)=1990.632 | | E(DIHE)=692.190 E(IMPR)=124.794 E(VDW )=706.121 E(ELEC)=-15163.596 | | E(HARM)=1837.828 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=24.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.617 E(kin)=84.576 temperature=5.641 | | Etotal =95.926 grad(E)=0.458 E(BOND)=98.628 E(ANGL)=56.872 | | E(DIHE)=3.612 E(IMPR)=1.656 E(VDW )=78.080 E(ELEC)=128.640 | | E(HARM)=71.907 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=3.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-273.994 E(kin)=7236.193 temperature=482.627 | | Etotal =-7510.187 grad(E)=37.690 E(BOND)=2618.434 E(ANGL)=1886.550 | | E(DIHE)=692.733 E(IMPR)=119.631 E(VDW )=747.284 E(ELEC)=-15289.399 | | E(HARM)=1681.622 E(CDIH)=10.651 E(NCS )=0.000 E(NOE )=22.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1067.166 E(kin)=328.326 temperature=21.898 | | Etotal =850.451 grad(E)=1.514 E(BOND)=186.463 E(ANGL)=149.386 | | E(DIHE)=5.249 E(IMPR)=6.795 E(VDW )=85.931 E(ELEC)=186.483 | | E(HARM)=521.252 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=210.495 E(kin)=7502.196 temperature=500.368 | | Etotal =-7291.700 grad(E)=38.633 E(BOND)=2616.415 E(ANGL)=1928.329 | | E(DIHE)=699.677 E(IMPR)=111.191 E(VDW )=741.823 E(ELEC)=-15174.317 | | E(HARM)=1743.042 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=33.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=324.164 E(kin)=7527.392 temperature=502.049 | | Etotal =-7203.229 grad(E)=38.529 E(BOND)=2715.183 E(ANGL)=1946.990 | | E(DIHE)=692.428 E(IMPR)=109.625 E(VDW )=841.327 E(ELEC)=-15356.283 | | E(HARM)=1813.809 E(CDIH)=12.745 E(NCS )=0.000 E(NOE )=20.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.658 E(kin)=61.425 temperature=4.097 | | Etotal =90.957 grad(E)=0.453 E(BOND)=91.341 E(ANGL)=49.211 | | E(DIHE)=5.495 E(IMPR)=7.957 E(VDW )=67.088 E(ELEC)=101.996 | | E(HARM)=54.222 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-74.608 E(kin)=7333.259 temperature=489.101 | | Etotal =-7407.868 grad(E)=37.969 E(BOND)=2650.683 E(ANGL)=1906.697 | | E(DIHE)=692.631 E(IMPR)=116.295 E(VDW )=778.632 E(ELEC)=-15311.694 | | E(HARM)=1725.685 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=21.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=916.452 E(kin)=303.260 temperature=20.226 | | Etotal =711.248 grad(E)=1.324 E(BOND)=167.452 E(ANGL)=128.438 | | E(DIHE)=5.334 E(IMPR)=8.610 E(VDW )=91.588 E(ELEC)=166.270 | | E(HARM)=431.275 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=4.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=167.170 E(kin)=7567.034 temperature=504.692 | | Etotal =-7399.864 grad(E)=37.955 E(BOND)=2613.634 E(ANGL)=1860.101 | | E(DIHE)=703.674 E(IMPR)=118.738 E(VDW )=779.522 E(ELEC)=-15169.628 | | E(HARM)=1656.948 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=25.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=199.886 E(kin)=7504.196 temperature=500.501 | | Etotal =-7304.310 grad(E)=38.387 E(BOND)=2679.444 E(ANGL)=1921.255 | | E(DIHE)=702.004 E(IMPR)=114.201 E(VDW )=759.637 E(ELEC)=-15274.964 | | E(HARM)=1750.853 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=29.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.414 E(kin)=55.655 temperature=3.712 | | Etotal =58.364 grad(E)=0.375 E(BOND)=99.118 E(ANGL)=42.584 | | E(DIHE)=2.001 E(IMPR)=3.335 E(VDW )=12.457 E(ELEC)=85.668 | | E(HARM)=48.448 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=2.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5.985 E(kin)=7375.994 temperature=491.951 | | Etotal =-7381.978 grad(E)=38.074 E(BOND)=2657.874 E(ANGL)=1910.336 | | E(DIHE)=694.974 E(IMPR)=115.772 E(VDW )=773.883 E(ELEC)=-15302.512 | | E(HARM)=1731.977 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=23.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=802.575 E(kin)=274.277 temperature=18.293 | | Etotal =618.278 grad(E)=1.176 E(BOND)=153.757 E(ANGL)=113.426 | | E(DIHE)=6.230 E(IMPR)=7.694 E(VDW )=79.986 E(ELEC)=151.069 | | E(HARM)=374.439 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=5.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.02206 0.04909 -0.02464 ang. mom. [amu A/ps] : 75386.27635 53867.03072 124817.94321 kin. ener. [Kcal/mol] : 1.05305 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5030 SELRPN: 0 atoms have been selected out of 5030 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : -0.00521 -0.02009 0.02154 ang. mom. [amu A/ps] : -22553.52339 -34072.41998 -30544.95290 kin. ener. [Kcal/mol] : 0.26884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12439 exclusions, 4145 interactions(1-4) and 8294 GB exclusions NBONDS: found 477027 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-93.899 E(kin)=7555.565 temperature=503.928 | | Etotal =-7649.464 grad(E)=37.534 E(BOND)=2613.634 E(ANGL)=1860.101 | | E(DIHE)=2111.022 E(IMPR)=118.738 E(VDW )=779.522 E(ELEC)=-15169.628 | | E(HARM)=0.000 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=25.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-424.931 E(kin)=7538.169 temperature=502.767 | | Etotal =-7963.100 grad(E)=36.595 E(BOND)=2433.983 E(ANGL)=2078.828 | | E(DIHE)=1767.944 E(IMPR)=135.838 E(VDW )=695.812 E(ELEC)=-15129.151 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=43.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-225.965 E(kin)=7535.329 temperature=502.578 | | Etotal =-7761.294 grad(E)=36.688 E(BOND)=2507.274 E(ANGL)=2018.832 | | E(DIHE)=1907.820 E(IMPR)=132.519 E(VDW )=828.686 E(ELEC)=-15203.981 | | E(HARM)=0.000 E(CDIH)=14.223 E(NCS )=0.000 E(NOE )=33.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.116 E(kin)=101.118 temperature=6.744 | | Etotal =141.893 grad(E)=0.333 E(BOND)=87.933 E(ANGL)=72.718 | | E(DIHE)=94.420 E(IMPR)=10.981 E(VDW )=74.548 E(ELEC)=63.537 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=5.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-954.309 E(kin)=7557.051 temperature=504.027 | | Etotal =-8511.360 grad(E)=36.332 E(BOND)=2350.898 E(ANGL)=2144.377 | | E(DIHE)=1656.738 E(IMPR)=159.260 E(VDW )=607.739 E(ELEC)=-15488.142 | | E(HARM)=0.000 E(CDIH)=19.363 E(NCS )=0.000 E(NOE )=38.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-726.398 E(kin)=7564.802 temperature=504.544 | | Etotal =-8291.200 grad(E)=36.061 E(BOND)=2419.467 E(ANGL)=2097.854 | | E(DIHE)=1692.772 E(IMPR)=146.835 E(VDW )=563.489 E(ELEC)=-15271.951 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=44.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.712 E(kin)=67.624 temperature=4.510 | | Etotal =149.440 grad(E)=0.520 E(BOND)=73.095 E(ANGL)=54.816 | | E(DIHE)=36.179 E(IMPR)=8.597 E(VDW )=58.646 E(ELEC)=132.276 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-476.182 E(kin)=7550.066 temperature=503.561 | | Etotal =-8026.247 grad(E)=36.374 E(BOND)=2463.370 E(ANGL)=2058.343 | | E(DIHE)=1800.296 E(IMPR)=139.677 E(VDW )=696.088 E(ELEC)=-15237.966 | | E(HARM)=0.000 E(CDIH)=15.007 E(NCS )=0.000 E(NOE )=38.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=279.795 E(kin)=87.270 temperature=5.821 | | Etotal =302.379 grad(E)=0.538 E(BOND)=92.006 E(ANGL)=75.548 | | E(DIHE)=129.126 E(IMPR)=12.186 E(VDW )=148.596 E(ELEC)=109.188 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=7.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1295.812 E(kin)=7523.522 temperature=501.790 | | Etotal =-8819.334 grad(E)=36.020 E(BOND)=2324.864 E(ANGL)=2128.041 | | E(DIHE)=1610.811 E(IMPR)=158.677 E(VDW )=623.639 E(ELEC)=-15723.316 | | E(HARM)=0.000 E(CDIH)=20.015 E(NCS )=0.000 E(NOE )=37.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1161.506 E(kin)=7538.177 temperature=502.768 | | Etotal =-8699.683 grad(E)=35.551 E(BOND)=2365.403 E(ANGL)=2084.046 | | E(DIHE)=1642.199 E(IMPR)=149.383 E(VDW )=623.093 E(ELEC)=-15619.006 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=41.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.711 E(kin)=71.549 temperature=4.772 | | Etotal =106.862 grad(E)=0.475 E(BOND)=83.277 E(ANGL)=54.876 | | E(DIHE)=14.769 E(IMPR)=4.389 E(VDW )=34.377 E(ELEC)=79.906 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=4.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-704.623 E(kin)=7546.103 temperature=503.296 | | Etotal =-8250.726 grad(E)=36.100 E(BOND)=2430.715 E(ANGL)=2066.911 | | E(DIHE)=1747.597 E(IMPR)=142.913 E(VDW )=671.756 E(ELEC)=-15364.979 | | E(HARM)=0.000 E(CDIH)=14.589 E(NCS )=0.000 E(NOE )=39.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=399.129 E(kin)=82.554 temperature=5.506 | | Etotal =406.870 grad(E)=0.647 E(BOND)=100.438 E(ANGL)=70.396 | | E(DIHE)=129.393 E(IMPR)=11.240 E(VDW )=127.666 E(ELEC)=205.769 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=6.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1547.274 E(kin)=7559.112 temperature=504.164 | | Etotal =-9106.386 grad(E)=35.351 E(BOND)=2255.570 E(ANGL)=2146.235 | | E(DIHE)=1581.703 E(IMPR)=179.791 E(VDW )=691.784 E(ELEC)=-16026.596 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1433.728 E(kin)=7527.615 temperature=502.063 | | Etotal =-8961.344 grad(E)=35.240 E(BOND)=2338.445 E(ANGL)=2113.494 | | E(DIHE)=1600.487 E(IMPR)=171.410 E(VDW )=653.457 E(ELEC)=-15898.118 | | E(HARM)=0.000 E(CDIH)=16.893 E(NCS )=0.000 E(NOE )=42.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.969 E(kin)=47.891 temperature=3.194 | | Etotal =81.120 grad(E)=0.356 E(BOND)=74.198 E(ANGL)=45.144 | | E(DIHE)=15.984 E(IMPR)=10.331 E(VDW )=50.347 E(ELEC)=126.182 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=6.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-886.899 E(kin)=7541.481 temperature=502.988 | | Etotal =-8428.380 grad(E)=35.885 E(BOND)=2407.647 E(ANGL)=2078.556 | | E(DIHE)=1710.819 E(IMPR)=150.037 E(VDW )=667.181 E(ELEC)=-15498.264 | | E(HARM)=0.000 E(CDIH)=15.165 E(NCS )=0.000 E(NOE )=40.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=469.194 E(kin)=75.821 temperature=5.057 | | Etotal =469.559 grad(E)=0.696 E(BOND)=102.657 E(ANGL)=68.066 | | E(DIHE)=129.146 E(IMPR)=16.544 E(VDW )=113.668 E(ELEC)=298.380 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1687.156 E(kin)=7454.675 temperature=497.199 | | Etotal =-9141.831 grad(E)=35.210 E(BOND)=2267.236 E(ANGL)=2189.899 | | E(DIHE)=1542.979 E(IMPR)=199.680 E(VDW )=890.911 E(ELEC)=-16280.951 | | E(HARM)=0.000 E(CDIH)=18.504 E(NCS )=0.000 E(NOE )=29.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1674.815 E(kin)=7511.343 temperature=500.978 | | Etotal =-9186.159 grad(E)=35.078 E(BOND)=2319.105 E(ANGL)=2115.537 | | E(DIHE)=1559.581 E(IMPR)=177.861 E(VDW )=776.722 E(ELEC)=-16193.953 | | E(HARM)=0.000 E(CDIH)=18.790 E(NCS )=0.000 E(NOE )=40.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.982 E(kin)=60.236 temperature=4.018 | | Etotal =77.541 grad(E)=0.497 E(BOND)=67.212 E(ANGL)=41.105 | | E(DIHE)=13.415 E(IMPR)=7.951 E(VDW )=51.126 E(ELEC)=70.259 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=7.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1044.483 E(kin)=7535.453 temperature=502.586 | | Etotal =-8579.936 grad(E)=35.724 E(BOND)=2389.939 E(ANGL)=2085.952 | | E(DIHE)=1680.572 E(IMPR)=155.602 E(VDW )=689.089 E(ELEC)=-15637.402 | | E(HARM)=0.000 E(CDIH)=15.890 E(NCS )=0.000 E(NOE )=40.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=525.536 E(kin)=73.960 temperature=4.933 | | Etotal =519.103 grad(E)=0.736 E(BOND)=102.901 E(ANGL)=65.293 | | E(DIHE)=130.532 E(IMPR)=18.854 E(VDW )=113.044 E(ELEC)=386.845 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=6.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1922.175 E(kin)=7508.699 temperature=500.802 | | Etotal =-9430.874 grad(E)=34.791 E(BOND)=2268.856 E(ANGL)=2050.425 | | E(DIHE)=1521.345 E(IMPR)=184.117 E(VDW )=707.354 E(ELEC)=-16244.865 | | E(HARM)=0.000 E(CDIH)=28.065 E(NCS )=0.000 E(NOE )=53.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.387 E(kin)=7525.964 temperature=501.953 | | Etotal =-9336.351 grad(E)=34.956 E(BOND)=2304.297 E(ANGL)=2098.722 | | E(DIHE)=1529.177 E(IMPR)=191.444 E(VDW )=848.237 E(ELEC)=-16365.123 | | E(HARM)=0.000 E(CDIH)=19.842 E(NCS )=0.000 E(NOE )=37.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.335 E(kin)=64.478 temperature=4.300 | | Etotal =131.598 grad(E)=0.246 E(BOND)=70.869 E(ANGL)=61.184 | | E(DIHE)=7.573 E(IMPR)=9.931 E(VDW )=51.870 E(ELEC)=58.216 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=10.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1172.133 E(kin)=7533.872 temperature=502.481 | | Etotal =-8706.005 grad(E)=35.596 E(BOND)=2375.665 E(ANGL)=2088.081 | | E(DIHE)=1655.339 E(IMPR)=161.575 E(VDW )=715.614 E(ELEC)=-15758.689 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=39.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=560.432 E(kin)=72.552 temperature=4.839 | | Etotal =553.994 grad(E)=0.737 E(BOND)=103.343 E(ANGL)=64.801 | | E(DIHE)=131.878 E(IMPR)=22.161 E(VDW )=120.894 E(ELEC)=445.898 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=7.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1908.625 E(kin)=7403.833 temperature=493.808 | | Etotal =-9312.458 grad(E)=35.037 E(BOND)=2360.722 E(ANGL)=2138.092 | | E(DIHE)=1520.262 E(IMPR)=198.155 E(VDW )=809.868 E(ELEC)=-16384.010 | | E(HARM)=0.000 E(CDIH)=13.798 E(NCS )=0.000 E(NOE )=30.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.942 E(kin)=7493.126 temperature=499.763 | | Etotal =-9406.068 grad(E)=34.783 E(BOND)=2288.522 E(ANGL)=2099.657 | | E(DIHE)=1529.413 E(IMPR)=195.803 E(VDW )=759.908 E(ELEC)=-16334.307 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=40.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.887 E(kin)=42.808 temperature=2.855 | | Etotal =43.391 grad(E)=0.273 E(BOND)=69.822 E(ANGL)=45.658 | | E(DIHE)=10.876 E(IMPR)=5.026 E(VDW )=48.406 E(ELEC)=84.121 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1277.963 E(kin)=7528.051 temperature=502.092 | | Etotal =-8806.014 grad(E)=35.480 E(BOND)=2363.216 E(ANGL)=2089.734 | | E(DIHE)=1637.350 E(IMPR)=166.465 E(VDW )=721.942 E(ELEC)=-15840.920 | | E(HARM)=0.000 E(CDIH)=16.290 E(NCS )=0.000 E(NOE )=39.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=580.040 E(kin)=70.547 temperature=4.705 | | Etotal =568.635 grad(E)=0.746 E(BOND)=103.828 E(ANGL)=62.558 | | E(DIHE)=129.869 E(IMPR)=23.833 E(VDW )=114.465 E(ELEC)=460.439 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=7.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2079.712 E(kin)=7546.180 temperature=503.302 | | Etotal =-9625.891 grad(E)=34.136 E(BOND)=2335.243 E(ANGL)=2051.494 | | E(DIHE)=1530.985 E(IMPR)=203.785 E(VDW )=726.228 E(ELEC)=-16541.959 | | E(HARM)=0.000 E(CDIH)=14.651 E(NCS )=0.000 E(NOE )=53.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1995.683 E(kin)=7519.338 temperature=501.511 | | Etotal =-9515.021 grad(E)=34.688 E(BOND)=2280.089 E(ANGL)=2106.152 | | E(DIHE)=1509.290 E(IMPR)=201.825 E(VDW )=782.591 E(ELEC)=-16449.943 | | E(HARM)=0.000 E(CDIH)=17.733 E(NCS )=0.000 E(NOE )=37.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.790 E(kin)=44.519 temperature=2.969 | | Etotal =81.026 grad(E)=0.288 E(BOND)=70.400 E(ANGL)=34.473 | | E(DIHE)=8.443 E(IMPR)=5.024 E(VDW )=27.990 E(ELEC)=63.275 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1367.678 E(kin)=7526.962 temperature=502.020 | | Etotal =-8894.640 grad(E)=35.381 E(BOND)=2352.825 E(ANGL)=2091.787 | | E(DIHE)=1621.342 E(IMPR)=170.885 E(VDW )=729.523 E(ELEC)=-15917.048 | | E(HARM)=0.000 E(CDIH)=16.470 E(NCS )=0.000 E(NOE )=39.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=592.801 E(kin)=67.903 temperature=4.529 | | Etotal =582.005 grad(E)=0.752 E(BOND)=103.962 E(ANGL)=60.020 | | E(DIHE)=128.686 E(IMPR)=25.237 E(VDW )=109.384 E(ELEC)=475.996 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=7.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2005.839 E(kin)=7459.489 temperature=497.520 | | Etotal =-9465.329 grad(E)=34.117 E(BOND)=2316.266 E(ANGL)=2064.918 | | E(DIHE)=1532.591 E(IMPR)=198.348 E(VDW )=721.636 E(ELEC)=-16357.157 | | E(HARM)=0.000 E(CDIH)=19.754 E(NCS )=0.000 E(NOE )=38.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.109 E(kin)=7485.775 temperature=499.273 | | Etotal =-9554.884 grad(E)=34.509 E(BOND)=2253.562 E(ANGL)=2091.151 | | E(DIHE)=1530.481 E(IMPR)=198.910 E(VDW )=741.251 E(ELEC)=-16427.866 | | E(HARM)=0.000 E(CDIH)=15.105 E(NCS )=0.000 E(NOE )=42.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.913 E(kin)=51.894 temperature=3.461 | | Etotal =74.265 grad(E)=0.313 E(BOND)=59.687 E(ANGL)=25.419 | | E(DIHE)=3.130 E(IMPR)=2.342 E(VDW )=20.260 E(ELEC)=68.734 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=10.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1445.615 E(kin)=7522.385 temperature=501.715 | | Etotal =-8968.000 grad(E)=35.284 E(BOND)=2341.796 E(ANGL)=2091.716 | | E(DIHE)=1611.247 E(IMPR)=173.999 E(VDW )=730.826 E(ELEC)=-15973.805 | | E(HARM)=0.000 E(CDIH)=16.319 E(NCS )=0.000 E(NOE )=39.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=601.030 E(kin)=67.567 temperature=4.506 | | Etotal =587.163 grad(E)=0.767 E(BOND)=104.767 E(ANGL)=57.218 | | E(DIHE)=124.646 E(IMPR)=25.383 E(VDW )=103.415 E(ELEC)=477.173 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=8.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1990.313 E(kin)=7531.071 temperature=502.294 | | Etotal =-9521.384 grad(E)=34.162 E(BOND)=2320.381 E(ANGL)=2033.765 | | E(DIHE)=1521.477 E(IMPR)=195.803 E(VDW )=710.686 E(ELEC)=-16370.944 | | E(HARM)=0.000 E(CDIH)=18.124 E(NCS )=0.000 E(NOE )=49.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1951.183 E(kin)=7496.782 temperature=500.007 | | Etotal =-9447.965 grad(E)=34.638 E(BOND)=2267.072 E(ANGL)=2093.419 | | E(DIHE)=1518.452 E(IMPR)=194.480 E(VDW )=648.001 E(ELEC)=-16233.541 | | E(HARM)=0.000 E(CDIH)=14.122 E(NCS )=0.000 E(NOE )=50.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.269 E(kin)=53.582 temperature=3.574 | | Etotal =64.928 grad(E)=0.454 E(BOND)=60.577 E(ANGL)=44.377 | | E(DIHE)=8.179 E(IMPR)=5.379 E(VDW )=51.945 E(ELEC)=62.480 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=4.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1496.172 E(kin)=7519.825 temperature=501.544 | | Etotal =-9015.997 grad(E)=35.219 E(BOND)=2334.323 E(ANGL)=2091.886 | | E(DIHE)=1601.967 E(IMPR)=176.047 E(VDW )=722.544 E(ELEC)=-15999.779 | | E(HARM)=0.000 E(CDIH)=16.099 E(NCS )=0.000 E(NOE )=40.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=590.126 E(kin)=66.745 temperature=4.452 | | Etotal =575.707 grad(E)=0.767 E(BOND)=103.673 E(ANGL)=56.069 | | E(DIHE)=121.510 E(IMPR)=24.911 E(VDW )=102.530 E(ELEC)=459.768 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=8.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2089.519 E(kin)=7509.800 temperature=500.875 | | Etotal =-9599.318 grad(E)=34.387 E(BOND)=2338.968 E(ANGL)=2035.394 | | E(DIHE)=1519.041 E(IMPR)=171.238 E(VDW )=670.495 E(ELEC)=-16385.634 | | E(HARM)=0.000 E(CDIH)=11.178 E(NCS )=0.000 E(NOE )=40.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.137 E(kin)=7509.474 temperature=500.853 | | Etotal =-9587.611 grad(E)=34.463 E(BOND)=2255.104 E(ANGL)=2052.183 | | E(DIHE)=1524.235 E(IMPR)=187.172 E(VDW )=658.935 E(ELEC)=-16315.168 | | E(HARM)=0.000 E(CDIH)=14.381 E(NCS )=0.000 E(NOE )=35.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.579 E(kin)=49.807 temperature=3.322 | | Etotal =74.502 grad(E)=0.174 E(BOND)=61.316 E(ANGL)=31.116 | | E(DIHE)=6.307 E(IMPR)=7.505 E(VDW )=24.479 E(ELEC)=57.866 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=7.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1549.078 E(kin)=7518.884 temperature=501.481 | | Etotal =-9067.962 grad(E)=35.151 E(BOND)=2327.122 E(ANGL)=2088.277 | | E(DIHE)=1594.901 E(IMPR)=177.058 E(VDW )=716.761 E(ELEC)=-16028.451 | | E(HARM)=0.000 E(CDIH)=15.943 E(NCS )=0.000 E(NOE )=40.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=587.384 E(kin)=65.454 temperature=4.366 | | Etotal =573.425 grad(E)=0.765 E(BOND)=103.109 E(ANGL)=55.464 | | E(DIHE)=118.006 E(IMPR)=24.072 E(VDW )=99.727 E(ELEC)=447.990 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=8.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2233.886 E(kin)=7530.465 temperature=502.253 | | Etotal =-9764.352 grad(E)=34.379 E(BOND)=2294.024 E(ANGL)=2061.483 | | E(DIHE)=1528.000 E(IMPR)=187.063 E(VDW )=586.979 E(ELEC)=-16470.049 | | E(HARM)=0.000 E(CDIH)=16.754 E(NCS )=0.000 E(NOE )=31.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2153.001 E(kin)=7515.649 temperature=501.265 | | Etotal =-9668.650 grad(E)=34.319 E(BOND)=2249.510 E(ANGL)=2065.899 | | E(DIHE)=1525.551 E(IMPR)=182.262 E(VDW )=659.286 E(ELEC)=-16403.935 | | E(HARM)=0.000 E(CDIH)=16.439 E(NCS )=0.000 E(NOE )=36.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.308 E(kin)=37.315 temperature=2.489 | | Etotal =52.599 grad(E)=0.205 E(BOND)=58.908 E(ANGL)=33.308 | | E(DIHE)=6.104 E(IMPR)=6.753 E(VDW )=35.155 E(ELEC)=51.829 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=3.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1599.405 E(kin)=7518.614 temperature=501.463 | | Etotal =-9118.019 grad(E)=35.081 E(BOND)=2320.654 E(ANGL)=2086.412 | | E(DIHE)=1589.121 E(IMPR)=177.492 E(VDW )=711.971 E(ELEC)=-16059.741 | | E(HARM)=0.000 E(CDIH)=15.984 E(NCS )=0.000 E(NOE )=40.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=586.714 E(kin)=63.593 temperature=4.241 | | Etotal =573.767 grad(E)=0.770 E(BOND)=102.444 E(ANGL)=54.319 | | E(DIHE)=114.610 E(IMPR)=23.174 E(VDW )=97.325 E(ELEC)=441.547 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2349.509 E(kin)=7436.480 temperature=495.985 | | Etotal =-9785.989 grad(E)=34.389 E(BOND)=2229.481 E(ANGL)=2027.485 | | E(DIHE)=1487.303 E(IMPR)=170.400 E(VDW )=633.798 E(ELEC)=-16379.567 | | E(HARM)=0.000 E(CDIH)=18.094 E(NCS )=0.000 E(NOE )=27.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2306.777 E(kin)=7508.758 temperature=500.806 | | Etotal =-9815.535 grad(E)=34.181 E(BOND)=2234.893 E(ANGL)=2060.177 | | E(DIHE)=1501.800 E(IMPR)=182.455 E(VDW )=592.576 E(ELEC)=-16442.589 | | E(HARM)=0.000 E(CDIH)=17.895 E(NCS )=0.000 E(NOE )=37.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.333 E(kin)=45.235 temperature=3.017 | | Etotal =42.876 grad(E)=0.181 E(BOND)=56.342 E(ANGL)=51.375 | | E(DIHE)=16.691 E(IMPR)=7.221 E(VDW )=23.085 E(ELEC)=42.785 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=6.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1653.818 E(kin)=7517.856 temperature=501.413 | | Etotal =-9171.674 grad(E)=35.012 E(BOND)=2314.057 E(ANGL)=2084.394 | | E(DIHE)=1582.404 E(IMPR)=177.874 E(VDW )=702.787 E(ELEC)=-16089.191 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=39.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=594.418 E(kin)=62.428 temperature=4.164 | | Etotal =581.870 grad(E)=0.779 E(BOND)=102.244 E(ANGL)=54.548 | | E(DIHE)=112.640 E(IMPR)=22.394 E(VDW )=98.978 E(ELEC)=436.480 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=8.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2200.521 E(kin)=7598.662 temperature=506.802 | | Etotal =-9799.183 grad(E)=34.116 E(BOND)=2194.510 E(ANGL)=2109.153 | | E(DIHE)=1537.286 E(IMPR)=193.132 E(VDW )=684.151 E(ELEC)=-16571.949 | | E(HARM)=0.000 E(CDIH)=11.203 E(NCS )=0.000 E(NOE )=43.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.803 E(kin)=7481.805 temperature=499.008 | | Etotal =-9742.608 grad(E)=34.320 E(BOND)=2252.820 E(ANGL)=2071.249 | | E(DIHE)=1525.140 E(IMPR)=179.183 E(VDW )=709.973 E(ELEC)=-16532.862 | | E(HARM)=0.000 E(CDIH)=12.087 E(NCS )=0.000 E(NOE )=39.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.535 E(kin)=49.383 temperature=3.294 | | Etotal =50.163 grad(E)=0.241 E(BOND)=61.408 E(ANGL)=42.064 | | E(DIHE)=19.917 E(IMPR)=7.231 E(VDW )=38.940 E(ELEC)=77.695 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=6.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1697.174 E(kin)=7515.281 temperature=501.241 | | Etotal =-9212.455 grad(E)=34.963 E(BOND)=2309.683 E(ANGL)=2083.455 | | E(DIHE)=1578.314 E(IMPR)=177.967 E(VDW )=703.300 E(ELEC)=-16120.882 | | E(HARM)=0.000 E(CDIH)=15.842 E(NCS )=0.000 E(NOE )=39.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=593.811 E(kin)=62.284 temperature=4.154 | | Etotal =579.817 grad(E)=0.774 E(BOND)=101.120 E(ANGL)=53.859 | | E(DIHE)=109.670 E(IMPR)=21.669 E(VDW )=95.962 E(ELEC)=436.342 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=7.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2473.030 E(kin)=7468.736 temperature=498.136 | | Etotal =-9941.766 grad(E)=34.111 E(BOND)=2252.936 E(ANGL)=2071.638 | | E(DIHE)=1518.620 E(IMPR)=171.547 E(VDW )=656.792 E(ELEC)=-16671.968 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=43.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2409.480 E(kin)=7527.172 temperature=502.034 | | Etotal =-9936.652 grad(E)=34.228 E(BOND)=2242.944 E(ANGL)=2059.858 | | E(DIHE)=1525.580 E(IMPR)=175.382 E(VDW )=674.462 E(ELEC)=-16667.480 | | E(HARM)=0.000 E(CDIH)=12.196 E(NCS )=0.000 E(NOE )=40.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.766 E(kin)=47.240 temperature=3.151 | | Etotal =80.767 grad(E)=0.230 E(BOND)=54.234 E(ANGL)=43.493 | | E(DIHE)=9.218 E(IMPR)=7.281 E(VDW )=26.587 E(ELEC)=64.355 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=4.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1744.661 E(kin)=7516.074 temperature=501.294 | | Etotal =-9260.735 grad(E)=34.914 E(BOND)=2305.234 E(ANGL)=2081.882 | | E(DIHE)=1574.798 E(IMPR)=177.795 E(VDW )=701.378 E(ELEC)=-16157.321 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=39.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=601.071 E(kin)=61.468 temperature=4.100 | | Etotal =588.934 grad(E)=0.772 E(BOND)=100.084 E(ANGL)=53.556 | | E(DIHE)=106.791 E(IMPR)=21.028 E(VDW )=93.239 E(ELEC)=443.359 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=7.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2386.222 E(kin)=7550.435 temperature=503.585 | | Etotal =-9936.657 grad(E)=33.808 E(BOND)=2160.658 E(ANGL)=2101.145 | | E(DIHE)=1504.531 E(IMPR)=164.602 E(VDW )=531.388 E(ELEC)=-16447.186 | | E(HARM)=0.000 E(CDIH)=13.720 E(NCS )=0.000 E(NOE )=34.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2402.440 E(kin)=7487.548 temperature=499.391 | | Etotal =-9889.988 grad(E)=34.198 E(BOND)=2230.662 E(ANGL)=2086.483 | | E(DIHE)=1512.282 E(IMPR)=166.403 E(VDW )=580.755 E(ELEC)=-16515.333 | | E(HARM)=0.000 E(CDIH)=15.480 E(NCS )=0.000 E(NOE )=33.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.159 E(kin)=41.921 temperature=2.796 | | Etotal =52.078 grad(E)=0.171 E(BOND)=56.014 E(ANGL)=29.867 | | E(DIHE)=5.803 E(IMPR)=2.482 E(VDW )=40.551 E(ELEC)=69.633 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1785.772 E(kin)=7514.291 temperature=501.175 | | Etotal =-9300.063 grad(E)=34.869 E(BOND)=2300.573 E(ANGL)=2082.170 | | E(DIHE)=1570.891 E(IMPR)=177.083 E(VDW )=693.839 E(ELEC)=-16179.697 | | E(HARM)=0.000 E(CDIH)=15.592 E(NCS )=0.000 E(NOE )=39.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=603.464 E(kin)=60.825 temperature=4.057 | | Etotal =590.370 grad(E)=0.769 E(BOND)=99.563 E(ANGL)=52.402 | | E(DIHE)=104.511 E(IMPR)=20.555 E(VDW )=95.423 E(ELEC)=438.286 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2360.531 E(kin)=7471.693 temperature=498.334 | | Etotal =-9832.224 grad(E)=34.376 E(BOND)=2293.674 E(ANGL)=2057.830 | | E(DIHE)=1508.904 E(IMPR)=168.960 E(VDW )=557.886 E(ELEC)=-16473.123 | | E(HARM)=0.000 E(CDIH)=27.105 E(NCS )=0.000 E(NOE )=26.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2344.603 E(kin)=7492.935 temperature=499.750 | | Etotal =-9837.538 grad(E)=34.306 E(BOND)=2245.043 E(ANGL)=2079.784 | | E(DIHE)=1521.633 E(IMPR)=167.424 E(VDW )=576.483 E(ELEC)=-16481.448 | | E(HARM)=0.000 E(CDIH)=17.195 E(NCS )=0.000 E(NOE )=36.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.778 E(kin)=36.494 temperature=2.434 | | Etotal =42.208 grad(E)=0.178 E(BOND)=45.460 E(ANGL)=24.749 | | E(DIHE)=7.988 E(IMPR)=5.209 E(VDW )=32.762 E(ELEC)=32.258 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=5.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1818.645 E(kin)=7513.035 temperature=501.091 | | Etotal =-9331.679 grad(E)=34.836 E(BOND)=2297.307 E(ANGL)=2082.029 | | E(DIHE)=1567.994 E(IMPR)=176.515 E(VDW )=686.936 E(ELEC)=-16197.447 | | E(HARM)=0.000 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=39.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=600.077 E(kin)=59.880 temperature=3.994 | | Etotal =586.628 grad(E)=0.759 E(BOND)=98.091 E(ANGL)=51.193 | | E(DIHE)=102.070 E(IMPR)=20.111 E(VDW )=96.931 E(ELEC)=431.158 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=7.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2399.218 E(kin)=7530.993 temperature=502.289 | | Etotal =-9930.211 grad(E)=34.072 E(BOND)=2194.315 E(ANGL)=2141.767 | | E(DIHE)=1515.206 E(IMPR)=171.431 E(VDW )=617.759 E(ELEC)=-16631.037 | | E(HARM)=0.000 E(CDIH)=24.759 E(NCS )=0.000 E(NOE )=35.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2420.111 E(kin)=7502.506 temperature=500.389 | | Etotal =-9922.617 grad(E)=34.140 E(BOND)=2230.449 E(ANGL)=2120.014 | | E(DIHE)=1507.542 E(IMPR)=182.242 E(VDW )=578.390 E(ELEC)=-16591.798 | | E(HARM)=0.000 E(CDIH)=18.986 E(NCS )=0.000 E(NOE )=31.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.478 E(kin)=50.756 temperature=3.385 | | Etotal =49.784 grad(E)=0.260 E(BOND)=46.824 E(ANGL)=48.678 | | E(DIHE)=9.150 E(IMPR)=6.446 E(VDW )=17.601 E(ELEC)=50.809 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=3.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1852.059 E(kin)=7512.450 temperature=501.052 | | Etotal =-9364.509 grad(E)=34.797 E(BOND)=2293.592 E(ANGL)=2084.139 | | E(DIHE)=1564.635 E(IMPR)=176.833 E(VDW )=680.905 E(ELEC)=-16219.356 | | E(HARM)=0.000 E(CDIH)=15.869 E(NCS )=0.000 E(NOE )=38.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=599.261 E(kin)=59.459 temperature=3.966 | | Etotal =586.067 grad(E)=0.757 E(BOND)=97.179 E(ANGL)=51.793 | | E(DIHE)=100.179 E(IMPR)=19.647 E(VDW )=97.514 E(ELEC)=428.804 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=7.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2456.694 E(kin)=7523.044 temperature=501.759 | | Etotal =-9979.738 grad(E)=33.800 E(BOND)=2133.934 E(ANGL)=2148.401 | | E(DIHE)=1499.484 E(IMPR)=191.401 E(VDW )=485.979 E(ELEC)=-16493.635 | | E(HARM)=0.000 E(CDIH)=16.245 E(NCS )=0.000 E(NOE )=38.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2441.838 E(kin)=7502.615 temperature=500.396 | | Etotal =-9944.453 grad(E)=34.050 E(BOND)=2213.797 E(ANGL)=2108.384 | | E(DIHE)=1502.011 E(IMPR)=180.056 E(VDW )=564.546 E(ELEC)=-16565.366 | | E(HARM)=0.000 E(CDIH)=16.375 E(NCS )=0.000 E(NOE )=35.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.112 E(kin)=38.055 temperature=2.538 | | Etotal =44.434 grad(E)=0.163 E(BOND)=48.335 E(ANGL)=32.637 | | E(DIHE)=10.853 E(IMPR)=7.224 E(VDW )=47.847 E(ELEC)=45.668 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=5.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1883.100 E(kin)=7511.932 temperature=501.017 | | Etotal =-9395.033 grad(E)=34.758 E(BOND)=2289.392 E(ANGL)=2085.415 | | E(DIHE)=1561.339 E(IMPR)=177.003 E(VDW )=674.781 E(ELEC)=-16237.567 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=38.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=598.003 E(kin)=58.569 temperature=3.906 | | Etotal =585.039 grad(E)=0.756 E(BOND)=96.887 E(ANGL)=51.251 | | E(DIHE)=98.536 E(IMPR)=19.208 E(VDW )=99.016 E(ELEC)=424.588 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=7.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2401.790 E(kin)=7538.815 temperature=502.810 | | Etotal =-9940.606 grad(E)=34.314 E(BOND)=2168.262 E(ANGL)=2096.229 | | E(DIHE)=1491.727 E(IMPR)=212.105 E(VDW )=522.607 E(ELEC)=-16486.514 | | E(HARM)=0.000 E(CDIH)=13.843 E(NCS )=0.000 E(NOE )=41.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2352.946 E(kin)=7492.045 temperature=499.691 | | Etotal =-9844.991 grad(E)=34.189 E(BOND)=2225.610 E(ANGL)=2119.484 | | E(DIHE)=1491.340 E(IMPR)=198.366 E(VDW )=534.962 E(ELEC)=-16464.841 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=35.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.523 E(kin)=50.212 temperature=3.349 | | Etotal =59.197 grad(E)=0.229 E(BOND)=39.892 E(ANGL)=30.820 | | E(DIHE)=13.044 E(IMPR)=7.459 E(VDW )=42.856 E(ELEC)=42.460 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=4.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1906.593 E(kin)=7510.938 temperature=500.951 | | Etotal =-9417.531 grad(E)=34.729 E(BOND)=2286.203 E(ANGL)=2087.119 | | E(DIHE)=1557.839 E(IMPR)=178.071 E(VDW )=667.790 E(ELEC)=-16248.930 | | E(HARM)=0.000 E(CDIH)=15.849 E(NCS )=0.000 E(NOE )=38.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=591.883 E(kin)=58.341 temperature=3.891 | | Etotal =578.748 grad(E)=0.749 E(BOND)=95.867 E(ANGL)=50.970 | | E(DIHE)=97.289 E(IMPR)=19.364 E(VDW )=101.658 E(ELEC)=416.899 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=7.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2483.334 E(kin)=7508.877 temperature=500.814 | | Etotal =-9992.210 grad(E)=34.087 E(BOND)=2158.892 E(ANGL)=2054.952 | | E(DIHE)=1519.194 E(IMPR)=194.034 E(VDW )=558.716 E(ELEC)=-16528.172 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=30.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.211 E(kin)=7505.688 temperature=500.601 | | Etotal =-9961.899 grad(E)=34.106 E(BOND)=2218.467 E(ANGL)=2030.131 | | E(DIHE)=1511.538 E(IMPR)=197.277 E(VDW )=534.304 E(ELEC)=-16501.780 | | E(HARM)=0.000 E(CDIH)=13.653 E(NCS )=0.000 E(NOE )=34.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.431 E(kin)=46.910 temperature=3.129 | | Etotal =51.329 grad(E)=0.324 E(BOND)=44.520 E(ANGL)=37.760 | | E(DIHE)=11.260 E(IMPR)=7.985 E(VDW )=29.072 E(ELEC)=40.626 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=6.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1932.765 E(kin)=7510.688 temperature=500.934 | | Etotal =-9443.453 grad(E)=34.700 E(BOND)=2282.978 E(ANGL)=2084.405 | | E(DIHE)=1555.634 E(IMPR)=178.985 E(VDW )=661.434 E(ELEC)=-16260.971 | | E(HARM)=0.000 E(CDIH)=15.744 E(NCS )=0.000 E(NOE )=38.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=589.389 E(kin)=57.858 temperature=3.859 | | Etotal =576.684 grad(E)=0.747 E(BOND)=95.160 E(ANGL)=51.860 | | E(DIHE)=95.487 E(IMPR)=19.413 E(VDW )=103.395 E(ELEC)=410.495 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=7.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2463.598 E(kin)=7458.397 temperature=497.447 | | Etotal =-9921.995 grad(E)=34.432 E(BOND)=2185.805 E(ANGL)=2119.447 | | E(DIHE)=1478.405 E(IMPR)=193.529 E(VDW )=544.700 E(ELEC)=-16504.135 | | E(HARM)=0.000 E(CDIH)=30.153 E(NCS )=0.000 E(NOE )=30.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2505.226 E(kin)=7493.568 temperature=499.793 | | Etotal =-9998.794 grad(E)=34.075 E(BOND)=2210.195 E(ANGL)=2039.335 | | E(DIHE)=1496.833 E(IMPR)=190.522 E(VDW )=533.887 E(ELEC)=-16526.383 | | E(HARM)=0.000 E(CDIH)=18.603 E(NCS )=0.000 E(NOE )=38.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.249 E(kin)=47.683 temperature=3.180 | | Etotal =51.890 grad(E)=0.301 E(BOND)=43.478 E(ANGL)=39.852 | | E(DIHE)=12.326 E(IMPR)=3.284 E(VDW )=30.811 E(ELEC)=34.137 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1958.786 E(kin)=7509.910 temperature=500.883 | | Etotal =-9468.696 grad(E)=34.671 E(BOND)=2279.669 E(ANGL)=2082.357 | | E(DIHE)=1552.962 E(IMPR)=179.510 E(VDW )=655.636 E(ELEC)=-16273.035 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=38.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=588.074 E(kin)=57.546 temperature=3.838 | | Etotal =575.283 grad(E)=0.744 E(BOND)=94.655 E(ANGL)=52.226 | | E(DIHE)=94.128 E(IMPR)=19.131 E(VDW )=104.660 E(ELEC)=404.915 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=7.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2477.787 E(kin)=7460.428 temperature=497.582 | | Etotal =-9938.215 grad(E)=34.401 E(BOND)=2229.278 E(ANGL)=2071.999 | | E(DIHE)=1487.710 E(IMPR)=178.920 E(VDW )=627.047 E(ELEC)=-16583.211 | | E(HARM)=0.000 E(CDIH)=12.047 E(NCS )=0.000 E(NOE )=37.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.953 E(kin)=7498.488 temperature=500.121 | | Etotal =-9939.441 grad(E)=34.138 E(BOND)=2224.803 E(ANGL)=2087.060 | | E(DIHE)=1491.885 E(IMPR)=185.199 E(VDW )=565.891 E(ELEC)=-16545.936 | | E(HARM)=0.000 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=35.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.922 E(kin)=38.959 temperature=2.598 | | Etotal =46.909 grad(E)=0.203 E(BOND)=46.766 E(ANGL)=30.010 | | E(DIHE)=5.961 E(IMPR)=4.595 E(VDW )=55.409 E(ELEC)=90.314 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=3.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1979.750 E(kin)=7509.413 temperature=500.849 | | Etotal =-9489.163 grad(E)=34.648 E(BOND)=2277.284 E(ANGL)=2082.561 | | E(DIHE)=1550.306 E(IMPR)=179.757 E(VDW )=651.734 E(ELEC)=-16284.900 | | E(HARM)=0.000 E(CDIH)=15.903 E(NCS )=0.000 E(NOE )=38.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=583.521 E(kin)=56.912 temperature=3.796 | | Etotal =570.853 grad(E)=0.737 E(BOND)=93.756 E(ANGL)=51.469 | | E(DIHE)=92.907 E(IMPR)=18.771 E(VDW )=104.622 E(ELEC)=400.349 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2507.556 E(kin)=7453.030 temperature=497.089 | | Etotal =-9960.586 grad(E)=34.402 E(BOND)=2253.743 E(ANGL)=2057.254 | | E(DIHE)=1514.244 E(IMPR)=198.919 E(VDW )=529.507 E(ELEC)=-16561.981 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=35.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.807 E(kin)=7499.469 temperature=500.186 | | Etotal =-9995.276 grad(E)=34.170 E(BOND)=2232.464 E(ANGL)=2056.853 | | E(DIHE)=1501.375 E(IMPR)=189.019 E(VDW )=608.448 E(ELEC)=-16632.886 | | E(HARM)=0.000 E(CDIH)=13.675 E(NCS )=0.000 E(NOE )=35.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.320 E(kin)=40.184 temperature=2.680 | | Etotal =41.716 grad(E)=0.145 E(BOND)=47.508 E(ANGL)=32.839 | | E(DIHE)=9.685 E(IMPR)=6.497 E(VDW )=58.371 E(ELEC)=33.612 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=3.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2001.252 E(kin)=7508.999 temperature=500.822 | | Etotal =-9510.251 grad(E)=34.628 E(BOND)=2275.416 E(ANGL)=2081.490 | | E(DIHE)=1548.267 E(IMPR)=180.143 E(VDW )=649.931 E(ELEC)=-16299.400 | | E(HARM)=0.000 E(CDIH)=15.810 E(NCS )=0.000 E(NOE )=38.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=580.486 E(kin)=56.349 temperature=3.758 | | Etotal =567.975 grad(E)=0.728 E(BOND)=92.727 E(ANGL)=51.088 | | E(DIHE)=91.496 E(IMPR)=18.516 E(VDW )=103.472 E(ELEC)=398.100 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=7.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2498.743 E(kin)=7525.903 temperature=501.949 | | Etotal =-10024.646 grad(E)=34.229 E(BOND)=2196.730 E(ANGL)=2075.000 | | E(DIHE)=1522.801 E(IMPR)=177.254 E(VDW )=537.444 E(ELEC)=-16586.428 | | E(HARM)=0.000 E(CDIH)=13.753 E(NCS )=0.000 E(NOE )=38.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2492.033 E(kin)=7497.791 temperature=500.074 | | Etotal =-9989.824 grad(E)=34.191 E(BOND)=2223.857 E(ANGL)=2057.783 | | E(DIHE)=1519.793 E(IMPR)=180.938 E(VDW )=504.842 E(ELEC)=-16530.619 | | E(HARM)=0.000 E(CDIH)=14.773 E(NCS )=0.000 E(NOE )=38.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.730 E(kin)=47.817 temperature=3.189 | | Etotal =49.311 grad(E)=0.226 E(BOND)=44.521 E(ANGL)=40.514 | | E(DIHE)=5.242 E(IMPR)=9.994 E(VDW )=31.350 E(ELEC)=44.309 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=5.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2020.883 E(kin)=7508.550 temperature=500.792 | | Etotal =-9529.434 grad(E)=34.611 E(BOND)=2273.354 E(ANGL)=2080.542 | | E(DIHE)=1547.128 E(IMPR)=180.175 E(VDW )=644.127 E(ELEC)=-16308.649 | | E(HARM)=0.000 E(CDIH)=15.768 E(NCS )=0.000 E(NOE )=38.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=576.852 E(kin)=56.076 temperature=3.740 | | Etotal =564.465 grad(E)=0.720 E(BOND)=91.846 E(ANGL)=50.919 | | E(DIHE)=89.827 E(IMPR)=18.253 E(VDW )=105.480 E(ELEC)=392.780 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=7.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2566.165 E(kin)=7605.694 temperature=507.271 | | Etotal =-10171.860 grad(E)=33.595 E(BOND)=2192.249 E(ANGL)=2053.439 | | E(DIHE)=1516.944 E(IMPR)=170.733 E(VDW )=583.567 E(ELEC)=-16733.584 | | E(HARM)=0.000 E(CDIH)=10.201 E(NCS )=0.000 E(NOE )=34.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.745 E(kin)=7505.823 temperature=500.610 | | Etotal =-10010.568 grad(E)=34.092 E(BOND)=2220.104 E(ANGL)=2091.637 | | E(DIHE)=1511.223 E(IMPR)=180.771 E(VDW )=550.743 E(ELEC)=-16610.298 | | E(HARM)=0.000 E(CDIH)=14.911 E(NCS )=0.000 E(NOE )=30.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.160 E(kin)=45.704 temperature=3.048 | | Etotal =53.634 grad(E)=0.222 E(BOND)=33.390 E(ANGL)=35.229 | | E(DIHE)=9.480 E(IMPR)=3.216 E(VDW )=18.543 E(ELEC)=57.513 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=6.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2039.493 E(kin)=7508.446 temperature=500.785 | | Etotal =-9547.939 grad(E)=34.591 E(BOND)=2271.306 E(ANGL)=2080.968 | | E(DIHE)=1545.747 E(IMPR)=180.198 E(VDW )=640.535 E(ELEC)=-16320.250 | | E(HARM)=0.000 E(CDIH)=15.735 E(NCS )=0.000 E(NOE )=37.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=573.268 E(kin)=55.715 temperature=3.716 | | Etotal =561.283 grad(E)=0.714 E(BOND)=90.879 E(ANGL)=50.452 | | E(DIHE)=88.372 E(IMPR)=17.910 E(VDW )=105.042 E(ELEC)=389.660 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=7.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2640.889 E(kin)=7598.148 temperature=506.768 | | Etotal =-10239.037 grad(E)=33.848 E(BOND)=2210.936 E(ANGL)=1952.967 | | E(DIHE)=1503.817 E(IMPR)=180.645 E(VDW )=500.421 E(ELEC)=-16638.098 | | E(HARM)=0.000 E(CDIH)=16.951 E(NCS )=0.000 E(NOE )=33.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2634.533 E(kin)=7506.832 temperature=500.677 | | Etotal =-10141.365 grad(E)=33.996 E(BOND)=2203.326 E(ANGL)=2069.614 | | E(DIHE)=1511.452 E(IMPR)=174.152 E(VDW )=529.542 E(ELEC)=-16678.373 | | E(HARM)=0.000 E(CDIH)=14.946 E(NCS )=0.000 E(NOE )=33.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.619 E(kin)=55.729 temperature=3.717 | | Etotal =55.400 grad(E)=0.326 E(BOND)=35.029 E(ANGL)=38.633 | | E(DIHE)=9.984 E(IMPR)=5.565 E(VDW )=36.802 E(ELEC)=62.843 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=3.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2061.532 E(kin)=7508.386 temperature=500.781 | | Etotal =-9569.918 grad(E)=34.569 E(BOND)=2268.788 E(ANGL)=2080.548 | | E(DIHE)=1544.477 E(IMPR)=179.974 E(VDW )=636.424 E(ELEC)=-16333.514 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=37.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=573.691 E(kin)=55.716 temperature=3.716 | | Etotal =562.177 grad(E)=0.713 E(BOND)=90.351 E(ANGL)=50.110 | | E(DIHE)=86.983 E(IMPR)=17.645 E(VDW )=105.426 E(ELEC)=388.499 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=7.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2525.105 E(kin)=7440.209 temperature=496.234 | | Etotal =-9965.313 grad(E)=34.385 E(BOND)=2281.504 E(ANGL)=2035.629 | | E(DIHE)=1486.859 E(IMPR)=174.524 E(VDW )=611.591 E(ELEC)=-16617.377 | | E(HARM)=0.000 E(CDIH)=18.657 E(NCS )=0.000 E(NOE )=43.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2592.242 E(kin)=7478.536 temperature=498.790 | | Etotal =-10070.779 grad(E)=34.084 E(BOND)=2215.679 E(ANGL)=2072.236 | | E(DIHE)=1504.156 E(IMPR)=186.768 E(VDW )=572.628 E(ELEC)=-16674.414 | | E(HARM)=0.000 E(CDIH)=15.006 E(NCS )=0.000 E(NOE )=37.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.518 E(kin)=42.328 temperature=2.823 | | Etotal =64.607 grad(E)=0.210 E(BOND)=31.076 E(ANGL)=34.532 | | E(DIHE)=10.932 E(IMPR)=6.421 E(VDW )=26.909 E(ELEC)=34.649 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=4.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2080.486 E(kin)=7507.320 temperature=500.710 | | Etotal =-9587.806 grad(E)=34.551 E(BOND)=2266.891 E(ANGL)=2080.251 | | E(DIHE)=1543.037 E(IMPR)=180.216 E(VDW )=634.146 E(ELEC)=-16345.689 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=37.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=571.980 E(kin)=55.571 temperature=3.706 | | Etotal =559.951 grad(E)=0.707 E(BOND)=89.462 E(ANGL)=49.661 | | E(DIHE)=85.768 E(IMPR)=17.415 E(VDW )=104.325 E(ELEC)=386.764 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=7.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2557.568 E(kin)=7470.936 temperature=498.283 | | Etotal =-10028.504 grad(E)=34.185 E(BOND)=2265.318 E(ANGL)=2046.663 | | E(DIHE)=1475.883 E(IMPR)=182.479 E(VDW )=438.132 E(ELEC)=-16508.180 | | E(HARM)=0.000 E(CDIH)=27.139 E(NCS )=0.000 E(NOE )=44.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.143 E(kin)=7501.811 temperature=500.342 | | Etotal =-9996.955 grad(E)=34.228 E(BOND)=2230.449 E(ANGL)=2037.929 | | E(DIHE)=1467.912 E(IMPR)=190.057 E(VDW )=536.107 E(ELEC)=-16512.832 | | E(HARM)=0.000 E(CDIH)=17.298 E(NCS )=0.000 E(NOE )=36.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.078 E(kin)=42.986 temperature=2.867 | | Etotal =55.143 grad(E)=0.315 E(BOND)=40.483 E(ANGL)=32.729 | | E(DIHE)=12.245 E(IMPR)=8.842 E(VDW )=34.215 E(ELEC)=49.613 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=7.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2094.784 E(kin)=7507.130 temperature=500.697 | | Etotal =-9601.914 grad(E)=34.540 E(BOND)=2265.635 E(ANGL)=2078.792 | | E(DIHE)=1540.447 E(IMPR)=180.556 E(VDW )=630.765 E(ELEC)=-16351.453 | | E(HARM)=0.000 E(CDIH)=15.737 E(NCS )=0.000 E(NOE )=37.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=567.129 E(kin)=55.194 temperature=3.681 | | Etotal =555.348 grad(E)=0.699 E(BOND)=88.477 E(ANGL)=49.777 | | E(DIHE)=85.414 E(IMPR)=17.284 E(VDW )=104.253 E(ELEC)=381.370 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=7.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2520.689 E(kin)=7391.931 temperature=493.014 | | Etotal =-9912.620 grad(E)=34.723 E(BOND)=2297.353 E(ANGL)=2015.670 | | E(DIHE)=1512.797 E(IMPR)=179.711 E(VDW )=394.481 E(ELEC)=-16371.723 | | E(HARM)=0.000 E(CDIH)=20.608 E(NCS )=0.000 E(NOE )=38.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2552.704 E(kin)=7490.618 temperature=499.596 | | Etotal =-10043.321 grad(E)=34.179 E(BOND)=2220.749 E(ANGL)=2036.211 | | E(DIHE)=1489.823 E(IMPR)=190.206 E(VDW )=503.618 E(ELEC)=-16534.334 | | E(HARM)=0.000 E(CDIH)=14.712 E(NCS )=0.000 E(NOE )=35.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.110 E(kin)=60.252 temperature=4.019 | | Etotal =64.264 grad(E)=0.305 E(BOND)=52.676 E(ANGL)=24.889 | | E(DIHE)=11.180 E(IMPR)=4.315 E(VDW )=78.650 E(ELEC)=75.159 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=3.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2110.048 E(kin)=7506.579 temperature=500.660 | | Etotal =-9616.628 grad(E)=34.528 E(BOND)=2264.139 E(ANGL)=2077.372 | | E(DIHE)=1538.759 E(IMPR)=180.877 E(VDW )=626.527 E(ELEC)=-16357.549 | | E(HARM)=0.000 E(CDIH)=15.703 E(NCS )=0.000 E(NOE )=37.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=563.647 E(kin)=55.449 temperature=3.698 | | Etotal =551.857 grad(E)=0.693 E(BOND)=87.890 E(ANGL)=49.742 | | E(DIHE)=84.493 E(IMPR)=17.100 E(VDW )=105.989 E(ELEC)=376.644 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=7.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2387.619 E(kin)=7441.162 temperature=496.297 | | Etotal =-9828.781 grad(E)=34.703 E(BOND)=2271.962 E(ANGL)=2119.984 | | E(DIHE)=1501.059 E(IMPR)=180.613 E(VDW )=412.390 E(ELEC)=-16368.255 | | E(HARM)=0.000 E(CDIH)=15.135 E(NCS )=0.000 E(NOE )=38.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2449.594 E(kin)=7481.979 temperature=499.020 | | Etotal =-9931.574 grad(E)=34.322 E(BOND)=2221.211 E(ANGL)=2049.859 | | E(DIHE)=1506.041 E(IMPR)=186.087 E(VDW )=410.972 E(ELEC)=-16355.754 | | E(HARM)=0.000 E(CDIH)=14.707 E(NCS )=0.000 E(NOE )=35.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.773 E(kin)=46.043 temperature=3.071 | | Etotal =53.611 grad(E)=0.318 E(BOND)=47.619 E(ANGL)=34.156 | | E(DIHE)=8.464 E(IMPR)=7.523 E(VDW )=19.218 E(ELEC)=44.496 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2121.002 E(kin)=7505.786 temperature=500.607 | | Etotal =-9626.787 grad(E)=34.522 E(BOND)=2262.754 E(ANGL)=2076.485 | | E(DIHE)=1537.704 E(IMPR)=181.046 E(VDW )=619.574 E(ELEC)=-16357.491 | | E(HARM)=0.000 E(CDIH)=15.671 E(NCS )=0.000 E(NOE )=37.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=557.739 E(kin)=55.342 temperature=3.691 | | Etotal =545.813 grad(E)=0.685 E(BOND)=87.213 E(ANGL)=49.555 | | E(DIHE)=83.334 E(IMPR)=16.901 E(VDW )=111.057 E(ELEC)=370.606 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=7.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2436.761 E(kin)=7525.456 temperature=501.919 | | Etotal =-9962.217 grad(E)=34.260 E(BOND)=2212.790 E(ANGL)=2037.778 | | E(DIHE)=1509.359 E(IMPR)=172.254 E(VDW )=266.855 E(ELEC)=-16228.183 | | E(HARM)=0.000 E(CDIH)=22.672 E(NCS )=0.000 E(NOE )=44.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2397.108 E(kin)=7504.131 temperature=500.497 | | Etotal =-9901.239 grad(E)=34.427 E(BOND)=2231.471 E(ANGL)=2054.391 | | E(DIHE)=1495.288 E(IMPR)=177.341 E(VDW )=329.946 E(ELEC)=-16239.260 | | E(HARM)=0.000 E(CDIH)=15.650 E(NCS )=0.000 E(NOE )=33.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.299 E(kin)=40.769 temperature=2.719 | | Etotal =48.710 grad(E)=0.158 E(BOND)=41.511 E(ANGL)=44.415 | | E(DIHE)=6.646 E(IMPR)=5.739 E(VDW )=38.069 E(ELEC)=51.175 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=6.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2129.630 E(kin)=7505.734 temperature=500.604 | | Etotal =-9635.364 grad(E)=34.519 E(BOND)=2261.776 E(ANGL)=2075.794 | | E(DIHE)=1536.378 E(IMPR)=180.930 E(VDW )=610.523 E(ELEC)=-16353.796 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=37.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=551.078 E(kin)=54.946 temperature=3.665 | | Etotal =539.404 grad(E)=0.675 E(BOND)=86.325 E(ANGL)=49.552 | | E(DIHE)=82.361 E(IMPR)=16.678 E(VDW )=120.553 E(ELEC)=365.461 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=7.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2333.885 E(kin)=7499.273 temperature=500.173 | | Etotal =-9833.158 grad(E)=34.655 E(BOND)=2279.416 E(ANGL)=2050.454 | | E(DIHE)=1496.384 E(IMPR)=162.477 E(VDW )=390.662 E(ELEC)=-16263.112 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=41.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2390.404 E(kin)=7484.587 temperature=499.194 | | Etotal =-9874.991 grad(E)=34.471 E(BOND)=2232.717 E(ANGL)=2048.348 | | E(DIHE)=1505.867 E(IMPR)=172.965 E(VDW )=336.713 E(ELEC)=-16223.724 | | E(HARM)=0.000 E(CDIH)=12.882 E(NCS )=0.000 E(NOE )=39.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.807 E(kin)=46.467 temperature=3.099 | | Etotal =57.374 grad(E)=0.384 E(BOND)=43.840 E(ANGL)=20.483 | | E(DIHE)=10.963 E(IMPR)=5.328 E(VDW )=42.475 E(ELEC)=44.112 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=6.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2137.532 E(kin)=7505.093 temperature=500.561 | | Etotal =-9642.625 grad(E)=34.517 E(BOND)=2260.896 E(ANGL)=2074.963 | | E(DIHE)=1535.454 E(IMPR)=180.688 E(VDW )=602.226 E(ELEC)=-16349.855 | | E(HARM)=0.000 E(CDIH)=15.586 E(NCS )=0.000 E(NOE )=37.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=544.536 E(kin)=54.828 temperature=3.657 | | Etotal =532.848 grad(E)=0.668 E(BOND)=85.494 E(ANGL)=49.151 | | E(DIHE)=81.294 E(IMPR)=16.506 E(VDW )=127.868 E(ELEC)=360.653 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=7.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2455.386 E(kin)=7542.011 temperature=503.024 | | Etotal =-9997.397 grad(E)=34.286 E(BOND)=2225.951 E(ANGL)=2052.027 | | E(DIHE)=1506.527 E(IMPR)=171.880 E(VDW )=472.605 E(ELEC)=-16468.035 | | E(HARM)=0.000 E(CDIH)=10.086 E(NCS )=0.000 E(NOE )=31.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2353.816 E(kin)=7511.497 temperature=500.988 | | Etotal =-9865.313 grad(E)=34.551 E(BOND)=2252.920 E(ANGL)=2055.619 | | E(DIHE)=1496.121 E(IMPR)=166.646 E(VDW )=436.030 E(ELEC)=-16323.956 | | E(HARM)=0.000 E(CDIH)=13.445 E(NCS )=0.000 E(NOE )=37.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.262 E(kin)=35.994 temperature=2.401 | | Etotal =63.318 grad(E)=0.195 E(BOND)=39.800 E(ANGL)=23.256 | | E(DIHE)=7.016 E(IMPR)=4.163 E(VDW )=21.024 E(ELEC)=69.895 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2143.893 E(kin)=7505.282 temperature=500.574 | | Etotal =-9649.175 grad(E)=34.518 E(BOND)=2260.661 E(ANGL)=2074.394 | | E(DIHE)=1534.297 E(IMPR)=180.275 E(VDW )=597.337 E(ELEC)=-16349.093 | | E(HARM)=0.000 E(CDIH)=15.523 E(NCS )=0.000 E(NOE )=37.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=537.754 E(kin)=54.378 temperature=3.627 | | Etotal =526.412 grad(E)=0.659 E(BOND)=84.514 E(ANGL)=48.697 | | E(DIHE)=80.374 E(IMPR)=16.449 E(VDW )=129.116 E(ELEC)=355.538 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=7.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2377.071 E(kin)=7472.998 temperature=498.421 | | Etotal =-9850.069 grad(E)=34.748 E(BOND)=2269.888 E(ANGL)=2015.888 | | E(DIHE)=1504.006 E(IMPR)=159.100 E(VDW )=499.164 E(ELEC)=-16359.965 | | E(HARM)=0.000 E(CDIH)=19.102 E(NCS )=0.000 E(NOE )=42.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.005 E(kin)=7486.316 temperature=499.309 | | Etotal =-9913.321 grad(E)=34.468 E(BOND)=2252.110 E(ANGL)=2025.558 | | E(DIHE)=1492.566 E(IMPR)=176.010 E(VDW )=539.015 E(ELEC)=-16446.604 | | E(HARM)=0.000 E(CDIH)=12.230 E(NCS )=0.000 E(NOE )=35.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.122 E(kin)=34.571 temperature=2.306 | | Etotal =50.409 grad(E)=0.205 E(BOND)=38.064 E(ANGL)=29.056 | | E(DIHE)=10.101 E(IMPR)=6.699 E(VDW )=28.755 E(ELEC)=62.743 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=7.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2151.982 E(kin)=7504.740 temperature=500.538 | | Etotal =-9656.722 grad(E)=34.517 E(BOND)=2260.417 E(ANGL)=2072.998 | | E(DIHE)=1533.105 E(IMPR)=180.154 E(VDW )=595.671 E(ELEC)=-16351.879 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=37.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=532.147 E(kin)=54.006 temperature=3.602 | | Etotal =520.770 grad(E)=0.650 E(BOND)=83.558 E(ANGL)=48.928 | | E(DIHE)=79.540 E(IMPR)=16.268 E(VDW )=127.721 E(ELEC)=350.959 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=7.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2281.806 E(kin)=7497.159 temperature=500.032 | | Etotal =-9778.965 grad(E)=34.594 E(BOND)=2174.181 E(ANGL)=2086.992 | | E(DIHE)=1511.860 E(IMPR)=171.373 E(VDW )=450.352 E(ELEC)=-16235.013 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=50.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2398.445 E(kin)=7485.164 temperature=499.232 | | Etotal =-9883.610 grad(E)=34.437 E(BOND)=2251.160 E(ANGL)=2028.701 | | E(DIHE)=1490.391 E(IMPR)=173.542 E(VDW )=487.933 E(ELEC)=-16364.334 | | E(HARM)=0.000 E(CDIH)=14.576 E(NCS )=0.000 E(NOE )=34.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.973 E(kin)=54.178 temperature=3.613 | | Etotal =78.991 grad(E)=0.229 E(BOND)=51.266 E(ANGL)=31.010 | | E(DIHE)=11.446 E(IMPR)=5.669 E(VDW )=13.861 E(ELEC)=58.729 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=7.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2158.828 E(kin)=7504.196 temperature=500.501 | | Etotal =-9663.024 grad(E)=34.514 E(BOND)=2260.160 E(ANGL)=2071.768 | | E(DIHE)=1531.918 E(IMPR)=179.970 E(VDW )=592.678 E(ELEC)=-16352.225 | | E(HARM)=0.000 E(CDIH)=15.405 E(NCS )=0.000 E(NOE )=37.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=526.328 E(kin)=54.106 temperature=3.609 | | Etotal =515.006 grad(E)=0.643 E(BOND)=82.845 E(ANGL)=49.063 | | E(DIHE)=78.765 E(IMPR)=16.105 E(VDW )=127.194 E(ELEC)=346.195 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=7.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2353.191 E(kin)=7498.517 temperature=500.123 | | Etotal =-9851.708 grad(E)=34.415 E(BOND)=2190.266 E(ANGL)=2063.316 | | E(DIHE)=1485.970 E(IMPR)=184.467 E(VDW )=476.369 E(ELEC)=-16306.175 | | E(HARM)=0.000 E(CDIH)=16.270 E(NCS )=0.000 E(NOE )=37.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.877 E(kin)=7505.638 temperature=500.598 | | Etotal =-9840.515 grad(E)=34.469 E(BOND)=2241.348 E(ANGL)=2048.686 | | E(DIHE)=1496.538 E(IMPR)=179.161 E(VDW )=470.736 E(ELEC)=-16330.151 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=37.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.369 E(kin)=37.169 temperature=2.479 | | Etotal =40.988 grad(E)=0.250 E(BOND)=46.125 E(ANGL)=38.588 | | E(DIHE)=9.007 E(IMPR)=3.660 E(VDW )=50.142 E(ELEC)=70.586 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=5.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2163.587 E(kin)=7504.235 temperature=500.504 | | Etotal =-9667.822 grad(E)=34.513 E(BOND)=2259.651 E(ANGL)=2071.144 | | E(DIHE)=1530.962 E(IMPR)=179.948 E(VDW )=589.383 E(ELEC)=-16351.628 | | E(HARM)=0.000 E(CDIH)=15.404 E(NCS )=0.000 E(NOE )=37.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=519.969 E(kin)=53.719 temperature=3.583 | | Etotal =508.858 grad(E)=0.635 E(BOND)=82.126 E(ANGL)=48.952 | | E(DIHE)=77.918 E(IMPR)=15.897 E(VDW )=127.279 E(ELEC)=341.700 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=7.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2364.521 E(kin)=7517.991 temperature=501.421 | | Etotal =-9882.512 grad(E)=34.119 E(BOND)=2191.144 E(ANGL)=2102.346 | | E(DIHE)=1460.773 E(IMPR)=180.104 E(VDW )=333.699 E(ELEC)=-16190.627 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=32.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2326.768 E(kin)=7497.761 temperature=500.072 | | Etotal =-9824.529 grad(E)=34.435 E(BOND)=2247.144 E(ANGL)=2070.324 | | E(DIHE)=1478.060 E(IMPR)=183.152 E(VDW )=406.157 E(ELEC)=-16256.079 | | E(HARM)=0.000 E(CDIH)=11.795 E(NCS )=0.000 E(NOE )=34.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.031 E(kin)=41.760 temperature=2.785 | | Etotal =45.666 grad(E)=0.168 E(BOND)=49.748 E(ANGL)=39.570 | | E(DIHE)=11.488 E(IMPR)=4.552 E(VDW )=36.237 E(ELEC)=47.172 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=7.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2167.881 E(kin)=7504.065 temperature=500.493 | | Etotal =-9671.945 grad(E)=34.511 E(BOND)=2259.322 E(ANGL)=2071.122 | | E(DIHE)=1529.570 E(IMPR)=180.032 E(VDW )=584.561 E(ELEC)=-16349.114 | | E(HARM)=0.000 E(CDIH)=15.309 E(NCS )=0.000 E(NOE )=37.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=513.761 E(kin)=53.449 temperature=3.565 | | Etotal =502.799 grad(E)=0.628 E(BOND)=81.463 E(ANGL)=48.729 | | E(DIHE)=77.374 E(IMPR)=15.713 E(VDW )=129.106 E(ELEC)=337.608 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=7.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2382.066 E(kin)=7441.401 temperature=496.313 | | Etotal =-9823.467 grad(E)=34.407 E(BOND)=2225.687 E(ANGL)=2078.543 | | E(DIHE)=1469.698 E(IMPR)=176.565 E(VDW )=394.027 E(ELEC)=-16218.451 | | E(HARM)=0.000 E(CDIH)=13.354 E(NCS )=0.000 E(NOE )=37.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2358.346 E(kin)=7496.934 temperature=500.017 | | Etotal =-9855.279 grad(E)=34.442 E(BOND)=2242.652 E(ANGL)=2072.713 | | E(DIHE)=1458.891 E(IMPR)=180.263 E(VDW )=423.670 E(ELEC)=-16284.019 | | E(HARM)=0.000 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=36.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.616 E(kin)=45.002 temperature=3.001 | | Etotal =47.709 grad(E)=0.300 E(BOND)=50.873 E(ANGL)=41.446 | | E(DIHE)=5.702 E(IMPR)=6.940 E(VDW )=50.792 E(ELEC)=51.937 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2172.765 E(kin)=7503.882 temperature=500.480 | | Etotal =-9676.646 grad(E)=34.509 E(BOND)=2258.895 E(ANGL)=2071.163 | | E(DIHE)=1527.757 E(IMPR)=180.038 E(VDW )=580.436 E(ELEC)=-16347.445 | | E(HARM)=0.000 E(CDIH)=15.267 E(NCS )=0.000 E(NOE )=37.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=508.034 E(kin)=53.261 temperature=3.552 | | Etotal =497.215 grad(E)=0.621 E(BOND)=80.867 E(ANGL)=48.556 | | E(DIHE)=77.193 E(IMPR)=15.550 E(VDW )=130.207 E(ELEC)=333.514 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=7.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2400.549 E(kin)=7495.733 temperature=499.937 | | Etotal =-9896.282 grad(E)=34.513 E(BOND)=2161.397 E(ANGL)=2106.691 | | E(DIHE)=1470.869 E(IMPR)=174.528 E(VDW )=409.011 E(ELEC)=-16271.029 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=38.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2375.075 E(kin)=7501.296 temperature=500.308 | | Etotal =-9876.371 grad(E)=34.499 E(BOND)=2243.920 E(ANGL)=2040.357 | | E(DIHE)=1469.654 E(IMPR)=174.668 E(VDW )=399.541 E(ELEC)=-16252.569 | | E(HARM)=0.000 E(CDIH)=13.707 E(NCS )=0.000 E(NOE )=34.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.909 E(kin)=41.738 temperature=2.784 | | Etotal =44.985 grad(E)=0.245 E(BOND)=49.150 E(ANGL)=30.131 | | E(DIHE)=10.639 E(IMPR)=1.873 E(VDW )=15.213 E(ELEC)=33.846 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=3.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2177.822 E(kin)=7503.817 temperature=500.476 | | Etotal =-9681.639 grad(E)=34.509 E(BOND)=2258.520 E(ANGL)=2070.393 | | E(DIHE)=1526.305 E(IMPR)=179.904 E(VDW )=575.913 E(ELEC)=-16345.073 | | E(HARM)=0.000 E(CDIH)=15.228 E(NCS )=0.000 E(NOE )=37.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=502.647 E(kin)=53.005 temperature=3.535 | | Etotal =492.001 grad(E)=0.615 E(BOND)=80.261 E(ANGL)=48.421 | | E(DIHE)=76.779 E(IMPR)=15.380 E(VDW )=131.657 E(ELEC)=329.695 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=6.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5030 SELRPN: 0 atoms have been selected out of 5030 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : -0.02015 -0.00702 0.00602 ang. mom. [amu A/ps] : 166494.51502 152505.94164-270170.28146 kin. ener. [Kcal/mol] : 0.14774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12439 exclusions, 4145 interactions(1-4) and 8294 GB exclusions NBONDS: found 604965 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1288.005 E(kin)=7539.213 temperature=502.837 | | Etotal =-8827.218 grad(E)=34.058 E(BOND)=2122.731 E(ANGL)=2164.030 | | E(DIHE)=2451.449 E(IMPR)=244.339 E(VDW )=409.011 E(ELEC)=-16271.029 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=38.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1368.064 E(kin)=7479.109 temperature=498.828 | | Etotal =-8847.173 grad(E)=35.234 E(BOND)=2357.470 E(ANGL)=2123.912 | | E(DIHE)=2307.985 E(IMPR)=209.624 E(VDW )=464.981 E(ELEC)=-16362.056 | | E(HARM)=0.000 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=41.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1283.427 E(kin)=7508.523 temperature=500.790 | | Etotal =-8791.950 grad(E)=35.163 E(BOND)=2340.038 E(ANGL)=2114.460 | | E(DIHE)=2350.042 E(IMPR)=221.201 E(VDW )=447.778 E(ELEC)=-16319.690 | | E(HARM)=0.000 E(CDIH)=17.337 E(NCS )=0.000 E(NOE )=36.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.259 E(kin)=70.081 temperature=4.674 | | Etotal =91.995 grad(E)=0.387 E(BOND)=63.898 E(ANGL)=41.589 | | E(DIHE)=44.648 E(IMPR)=9.360 E(VDW )=30.623 E(ELEC)=42.339 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=7.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1494.815 E(kin)=7538.986 temperature=502.822 | | Etotal =-9033.801 grad(E)=34.694 E(BOND)=2288.667 E(ANGL)=2089.489 | | E(DIHE)=2329.964 E(IMPR)=212.959 E(VDW )=382.918 E(ELEC)=-16405.562 | | E(HARM)=0.000 E(CDIH)=20.264 E(NCS )=0.000 E(NOE )=47.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1461.953 E(kin)=7512.879 temperature=501.081 | | Etotal =-8974.832 grad(E)=34.929 E(BOND)=2315.298 E(ANGL)=2112.350 | | E(DIHE)=2323.960 E(IMPR)=213.593 E(VDW )=399.974 E(ELEC)=-16394.170 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=38.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.483 E(kin)=67.941 temperature=4.531 | | Etotal =75.460 grad(E)=0.452 E(BOND)=68.609 E(ANGL)=46.269 | | E(DIHE)=10.341 E(IMPR)=9.629 E(VDW )=23.887 E(ELEC)=44.075 | | E(HARM)=0.000 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=5.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1372.690 E(kin)=7510.701 temperature=500.935 | | Etotal =-8883.391 grad(E)=35.046 E(BOND)=2327.668 E(ANGL)=2113.405 | | E(DIHE)=2337.001 E(IMPR)=217.397 E(VDW )=423.876 E(ELEC)=-16356.930 | | E(HARM)=0.000 E(CDIH)=16.729 E(NCS )=0.000 E(NOE )=37.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.839 E(kin)=69.054 temperature=4.606 | | Etotal =124.258 grad(E)=0.437 E(BOND)=67.440 E(ANGL)=44.004 | | E(DIHE)=34.932 E(IMPR)=10.229 E(VDW )=36.407 E(ELEC)=57.048 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=6.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1560.714 E(kin)=7376.901 temperature=492.011 | | Etotal =-8937.616 grad(E)=35.373 E(BOND)=2423.868 E(ANGL)=2087.998 | | E(DIHE)=2308.515 E(IMPR)=200.992 E(VDW )=426.119 E(ELEC)=-16434.928 | | E(HARM)=0.000 E(CDIH)=23.056 E(NCS )=0.000 E(NOE )=26.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1488.771 E(kin)=7502.065 temperature=500.359 | | Etotal =-8990.837 grad(E)=34.974 E(BOND)=2323.993 E(ANGL)=2093.023 | | E(DIHE)=2313.536 E(IMPR)=205.173 E(VDW )=449.237 E(ELEC)=-16432.323 | | E(HARM)=0.000 E(CDIH)=16.694 E(NCS )=0.000 E(NOE )=39.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.052 E(kin)=66.088 temperature=4.408 | | Etotal =80.606 grad(E)=0.379 E(BOND)=72.403 E(ANGL)=44.245 | | E(DIHE)=14.165 E(IMPR)=4.123 E(VDW )=24.993 E(ELEC)=54.086 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=7.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1411.384 E(kin)=7507.822 temperature=500.743 | | Etotal =-8919.206 grad(E)=35.022 E(BOND)=2326.443 E(ANGL)=2106.611 | | E(DIHE)=2329.179 E(IMPR)=213.322 E(VDW )=432.330 E(ELEC)=-16382.061 | | E(HARM)=0.000 E(CDIH)=16.718 E(NCS )=0.000 E(NOE )=38.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.502 E(kin)=68.201 temperature=4.549 | | Etotal =122.575 grad(E)=0.420 E(BOND)=69.155 E(ANGL)=45.119 | | E(DIHE)=31.666 E(IMPR)=10.423 E(VDW )=35.140 E(ELEC)=66.392 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1503.590 E(kin)=7508.660 temperature=500.799 | | Etotal =-9012.250 grad(E)=35.129 E(BOND)=2338.975 E(ANGL)=2056.471 | | E(DIHE)=2302.677 E(IMPR)=210.620 E(VDW )=476.104 E(ELEC)=-16446.853 | | E(HARM)=0.000 E(CDIH)=17.076 E(NCS )=0.000 E(NOE )=32.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1541.059 E(kin)=7492.689 temperature=499.734 | | Etotal =-9033.749 grad(E)=34.946 E(BOND)=2318.259 E(ANGL)=2067.482 | | E(DIHE)=2330.464 E(IMPR)=197.629 E(VDW )=430.890 E(ELEC)=-16431.858 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=37.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.349 E(kin)=52.468 temperature=3.499 | | Etotal =55.234 grad(E)=0.310 E(BOND)=61.883 E(ANGL)=43.504 | | E(DIHE)=12.888 E(IMPR)=12.024 E(VDW )=25.741 E(ELEC)=58.166 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=7.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1443.803 E(kin)=7504.039 temperature=500.491 | | Etotal =-8947.842 grad(E)=35.003 E(BOND)=2324.397 E(ANGL)=2096.829 | | E(DIHE)=2329.501 E(IMPR)=209.399 E(VDW )=431.970 E(ELEC)=-16394.510 | | E(HARM)=0.000 E(CDIH)=16.458 E(NCS )=0.000 E(NOE )=38.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.991 E(kin)=64.959 temperature=4.333 | | Etotal =120.379 grad(E)=0.397 E(BOND)=67.504 E(ANGL)=47.823 | | E(DIHE)=28.176 E(IMPR)=12.798 E(VDW )=33.048 E(ELEC)=67.946 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=7.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.06575 -0.05827 0.00048 ang. mom. [amu A/ps] : 275740.89702 -42773.11859 -17439.39250 kin. ener. [Kcal/mol] : 2.31992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1964.831 E(kin)=6951.388 temperature=463.631 | | Etotal =-8916.219 grad(E)=34.651 E(BOND)=2297.484 E(ANGL)=2109.744 | | E(DIHE)=2302.677 E(IMPR)=294.869 E(VDW )=476.104 E(ELEC)=-16446.853 | | E(HARM)=0.000 E(CDIH)=17.076 E(NCS )=0.000 E(NOE )=32.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2149.725 E(kin)=7110.966 temperature=474.274 | | Etotal =-9260.691 grad(E)=34.263 E(BOND)=2269.030 E(ANGL)=2041.397 | | E(DIHE)=2297.800 E(IMPR)=244.019 E(VDW )=442.922 E(ELEC)=-16603.483 | | E(HARM)=0.000 E(CDIH)=12.672 E(NCS )=0.000 E(NOE )=34.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2037.817 E(kin)=7147.084 temperature=476.683 | | Etotal =-9184.901 grad(E)=34.520 E(BOND)=2234.222 E(ANGL)=2031.987 | | E(DIHE)=2306.858 E(IMPR)=246.388 E(VDW )=473.399 E(ELEC)=-16534.210 | | E(HARM)=0.000 E(CDIH)=16.849 E(NCS )=0.000 E(NOE )=39.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.446 E(kin)=59.634 temperature=3.977 | | Etotal =116.702 grad(E)=0.207 E(BOND)=50.857 E(ANGL)=41.429 | | E(DIHE)=12.800 E(IMPR)=16.068 E(VDW )=17.606 E(ELEC)=69.106 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=7.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2291.032 E(kin)=7144.668 temperature=476.522 | | Etotal =-9435.700 grad(E)=34.088 E(BOND)=2232.497 E(ANGL)=2004.174 | | E(DIHE)=2312.820 E(IMPR)=242.157 E(VDW )=524.069 E(ELEC)=-16797.572 | | E(HARM)=0.000 E(CDIH)=11.985 E(NCS )=0.000 E(NOE )=34.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.456 E(kin)=7139.941 temperature=476.207 | | Etotal =-9385.397 grad(E)=34.278 E(BOND)=2215.154 E(ANGL)=2010.412 | | E(DIHE)=2311.426 E(IMPR)=237.641 E(VDW )=492.372 E(ELEC)=-16699.388 | | E(HARM)=0.000 E(CDIH)=12.237 E(NCS )=0.000 E(NOE )=34.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.101 E(kin)=39.490 temperature=2.634 | | Etotal =45.541 grad(E)=0.173 E(BOND)=52.184 E(ANGL)=30.812 | | E(DIHE)=11.426 E(IMPR)=5.652 E(VDW )=21.923 E(ELEC)=56.129 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=3.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2141.636 E(kin)=7143.512 temperature=476.445 | | Etotal =-9285.149 grad(E)=34.399 E(BOND)=2224.688 E(ANGL)=2021.199 | | E(DIHE)=2309.142 E(IMPR)=242.015 E(VDW )=482.886 E(ELEC)=-16616.799 | | E(HARM)=0.000 E(CDIH)=14.543 E(NCS )=0.000 E(NOE )=37.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.569 E(kin)=50.701 temperature=3.382 | | Etotal =133.777 grad(E)=0.226 E(BOND)=52.400 E(ANGL)=38.069 | | E(DIHE)=12.345 E(IMPR)=12.814 E(VDW )=22.029 E(ELEC)=103.846 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=6.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2341.593 E(kin)=7147.959 temperature=476.742 | | Etotal =-9489.552 grad(E)=33.715 E(BOND)=2212.818 E(ANGL)=2009.351 | | E(DIHE)=2288.824 E(IMPR)=234.256 E(VDW )=603.642 E(ELEC)=-16889.299 | | E(HARM)=0.000 E(CDIH)=10.276 E(NCS )=0.000 E(NOE )=40.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2345.691 E(kin)=7127.317 temperature=475.365 | | Etotal =-9473.008 grad(E)=34.158 E(BOND)=2206.156 E(ANGL)=2002.638 | | E(DIHE)=2312.862 E(IMPR)=233.556 E(VDW )=539.919 E(ELEC)=-16824.054 | | E(HARM)=0.000 E(CDIH)=14.747 E(NCS )=0.000 E(NOE )=41.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.492 E(kin)=40.479 temperature=2.700 | | Etotal =39.640 grad(E)=0.186 E(BOND)=51.773 E(ANGL)=30.634 | | E(DIHE)=19.387 E(IMPR)=9.113 E(VDW )=30.448 E(ELEC)=44.198 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2209.654 E(kin)=7138.114 temperature=476.085 | | Etotal =-9347.768 grad(E)=34.319 E(BOND)=2218.511 E(ANGL)=2015.012 | | E(DIHE)=2310.382 E(IMPR)=239.195 E(VDW )=501.897 E(ELEC)=-16685.884 | | E(HARM)=0.000 E(CDIH)=14.611 E(NCS )=0.000 E(NOE )=38.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.948 E(kin)=48.148 temperature=3.211 | | Etotal =142.468 grad(E)=0.242 E(BOND)=52.918 E(ANGL)=36.818 | | E(DIHE)=15.165 E(IMPR)=12.371 E(VDW )=36.816 E(ELEC)=131.856 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=5.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2355.713 E(kin)=7119.754 temperature=474.861 | | Etotal =-9475.467 grad(E)=34.094 E(BOND)=2264.088 E(ANGL)=2005.691 | | E(DIHE)=2324.584 E(IMPR)=247.731 E(VDW )=578.853 E(ELEC)=-16955.796 | | E(HARM)=0.000 E(CDIH)=17.592 E(NCS )=0.000 E(NOE )=41.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2340.413 E(kin)=7124.185 temperature=475.156 | | Etotal =-9464.599 grad(E)=34.138 E(BOND)=2215.157 E(ANGL)=2023.389 | | E(DIHE)=2312.906 E(IMPR)=239.773 E(VDW )=549.015 E(ELEC)=-16853.897 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=36.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.304 E(kin)=41.768 temperature=2.786 | | Etotal =44.970 grad(E)=0.228 E(BOND)=46.908 E(ANGL)=29.576 | | E(DIHE)=9.130 E(IMPR)=11.863 E(VDW )=36.039 E(ELEC)=66.970 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=4.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2242.344 E(kin)=7134.632 temperature=475.853 | | Etotal =-9376.976 grad(E)=34.274 E(BOND)=2217.672 E(ANGL)=2017.106 | | E(DIHE)=2311.013 E(IMPR)=239.339 E(VDW )=513.676 E(ELEC)=-16727.888 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=37.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.199 E(kin)=47.023 temperature=3.136 | | Etotal =135.232 grad(E)=0.251 E(BOND)=51.501 E(ANGL)=35.334 | | E(DIHE)=13.947 E(IMPR)=12.249 E(VDW )=41.923 E(ELEC)=139.476 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=5.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.05523 -0.00785 0.05932 ang. mom. [amu A/ps] : 124350.00489 88387.52254 6189.62412 kin. ener. [Kcal/mol] : 1.99294 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2608.555 E(kin)=6750.764 temperature=450.250 | | Etotal =-9359.319 grad(E)=33.681 E(BOND)=2225.185 E(ANGL)=2061.650 | | E(DIHE)=2324.584 E(IMPR)=346.823 E(VDW )=578.853 E(ELEC)=-16955.796 | | E(HARM)=0.000 E(CDIH)=17.592 E(NCS )=0.000 E(NOE )=41.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3049.770 E(kin)=6755.311 temperature=450.554 | | Etotal =-9805.081 grad(E)=32.815 E(BOND)=2162.590 E(ANGL)=1925.854 | | E(DIHE)=2292.717 E(IMPR)=267.802 E(VDW )=498.296 E(ELEC)=-16997.005 | | E(HARM)=0.000 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=35.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2888.939 E(kin)=6800.646 temperature=453.577 | | Etotal =-9689.585 grad(E)=33.152 E(BOND)=2155.903 E(ANGL)=1938.725 | | E(DIHE)=2296.637 E(IMPR)=297.971 E(VDW )=557.689 E(ELEC)=-16988.613 | | E(HARM)=0.000 E(CDIH)=13.542 E(NCS )=0.000 E(NOE )=38.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.885 E(kin)=47.261 temperature=3.152 | | Etotal =122.282 grad(E)=0.266 E(BOND)=38.201 E(ANGL)=41.438 | | E(DIHE)=12.745 E(IMPR)=21.316 E(VDW )=55.187 E(ELEC)=35.668 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=4.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3097.585 E(kin)=6727.975 temperature=448.730 | | Etotal =-9825.560 grad(E)=32.709 E(BOND)=2151.164 E(ANGL)=1872.622 | | E(DIHE)=2297.389 E(IMPR)=252.507 E(VDW )=501.237 E(ELEC)=-16945.704 | | E(HARM)=0.000 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=30.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3136.557 E(kin)=6751.686 temperature=450.312 | | Etotal =-9888.244 grad(E)=32.865 E(BOND)=2124.357 E(ANGL)=1882.290 | | E(DIHE)=2298.407 E(IMPR)=258.357 E(VDW )=504.986 E(ELEC)=-17004.365 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=32.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.647 E(kin)=45.958 temperature=3.065 | | Etotal =53.039 grad(E)=0.196 E(BOND)=31.695 E(ANGL)=23.107 | | E(DIHE)=8.278 E(IMPR)=12.374 E(VDW )=31.541 E(ELEC)=53.348 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=5.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3012.748 E(kin)=6776.166 temperature=451.945 | | Etotal =-9788.914 grad(E)=33.008 E(BOND)=2140.130 E(ANGL)=1910.507 | | E(DIHE)=2297.522 E(IMPR)=278.164 E(VDW )=531.338 E(ELEC)=-16996.489 | | E(HARM)=0.000 E(CDIH)=14.207 E(NCS )=0.000 E(NOE )=35.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.623 E(kin)=52.651 temperature=3.512 | | Etotal =136.928 grad(E)=0.274 E(BOND)=38.480 E(ANGL)=43.838 | | E(DIHE)=10.782 E(IMPR)=26.383 E(VDW )=52.102 E(ELEC)=46.056 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=6.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3192.884 E(kin)=6797.001 temperature=453.334 | | Etotal =-9989.885 grad(E)=32.430 E(BOND)=2127.046 E(ANGL)=1842.793 | | E(DIHE)=2277.334 E(IMPR)=259.990 E(VDW )=582.170 E(ELEC)=-17120.322 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=31.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3124.320 E(kin)=6760.547 temperature=450.903 | | Etotal =-9884.867 grad(E)=32.889 E(BOND)=2135.027 E(ANGL)=1893.538 | | E(DIHE)=2294.200 E(IMPR)=262.376 E(VDW )=530.252 E(ELEC)=-17043.927 | | E(HARM)=0.000 E(CDIH)=13.191 E(NCS )=0.000 E(NOE )=30.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.725 E(kin)=28.639 temperature=1.910 | | Etotal =50.943 grad(E)=0.196 E(BOND)=28.675 E(ANGL)=37.662 | | E(DIHE)=7.587 E(IMPR)=7.095 E(VDW )=29.607 E(ELEC)=53.539 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=3.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3049.939 E(kin)=6770.960 temperature=451.597 | | Etotal =-9820.898 grad(E)=32.969 E(BOND)=2138.429 E(ANGL)=1904.851 | | E(DIHE)=2296.415 E(IMPR)=272.901 E(VDW )=530.976 E(ELEC)=-17012.302 | | E(HARM)=0.000 E(CDIH)=13.869 E(NCS )=0.000 E(NOE )=33.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.558 E(kin)=46.644 temperature=3.111 | | Etotal =124.140 grad(E)=0.257 E(BOND)=35.595 E(ANGL)=42.638 | | E(DIHE)=9.957 E(IMPR)=23.156 E(VDW )=45.850 E(ELEC)=53.569 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=5.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3134.165 E(kin)=6761.316 temperature=450.954 | | Etotal =-9895.481 grad(E)=33.203 E(BOND)=2171.063 E(ANGL)=1854.691 | | E(DIHE)=2285.642 E(IMPR)=261.110 E(VDW )=508.149 E(ELEC)=-17043.674 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=52.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3172.600 E(kin)=6740.867 temperature=449.590 | | Etotal =-9913.467 grad(E)=32.850 E(BOND)=2123.141 E(ANGL)=1876.810 | | E(DIHE)=2283.842 E(IMPR)=263.369 E(VDW )=519.239 E(ELEC)=-17030.611 | | E(HARM)=0.000 E(CDIH)=12.112 E(NCS )=0.000 E(NOE )=38.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.418 E(kin)=33.171 temperature=2.212 | | Etotal =41.643 grad(E)=0.218 E(BOND)=34.742 E(ANGL)=25.686 | | E(DIHE)=9.771 E(IMPR)=7.702 E(VDW )=29.385 E(ELEC)=49.977 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3080.604 E(kin)=6763.436 temperature=451.096 | | Etotal =-9844.040 grad(E)=32.939 E(BOND)=2134.607 E(ANGL)=1897.841 | | E(DIHE)=2293.271 E(IMPR)=270.518 E(VDW )=528.042 E(ELEC)=-17016.879 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=35.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.681 E(kin)=45.570 temperature=3.039 | | Etotal =116.611 grad(E)=0.253 E(BOND)=35.998 E(ANGL)=40.937 | | E(DIHE)=11.308 E(IMPR)=20.833 E(VDW )=42.642 E(ELEC)=53.287 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.03900 -0.03588 -0.05602 ang. mom. [amu A/ps] :-158810.01512-107772.63633 94660.38836 kin. ener. [Kcal/mol] : 1.78742 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3385.263 E(kin)=6390.261 temperature=426.206 | | Etotal =-9775.524 grad(E)=32.921 E(BOND)=2137.040 E(ANGL)=1904.227 | | E(DIHE)=2285.642 E(IMPR)=365.554 E(VDW )=508.149 E(ELEC)=-17043.674 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=52.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3748.090 E(kin)=6282.272 temperature=419.004 | | Etotal =-10030.362 grad(E)=32.822 E(BOND)=2144.648 E(ANGL)=1832.996 | | E(DIHE)=2289.161 E(IMPR)=297.967 E(VDW )=569.406 E(ELEC)=-17227.019 | | E(HARM)=0.000 E(CDIH)=15.028 E(NCS )=0.000 E(NOE )=47.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3621.686 E(kin)=6414.480 temperature=427.821 | | Etotal =-10036.166 grad(E)=32.583 E(BOND)=2106.729 E(ANGL)=1817.281 | | E(DIHE)=2282.025 E(IMPR)=308.616 E(VDW )=489.032 E(ELEC)=-17094.128 | | E(HARM)=0.000 E(CDIH)=10.827 E(NCS )=0.000 E(NOE )=43.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.044 E(kin)=52.990 temperature=3.534 | | Etotal =105.546 grad(E)=0.280 E(BOND)=40.430 E(ANGL)=31.526 | | E(DIHE)=10.259 E(IMPR)=21.435 E(VDW )=46.693 E(ELEC)=84.282 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3927.472 E(kin)=6327.951 temperature=422.050 | | Etotal =-10255.423 grad(E)=32.405 E(BOND)=2118.060 E(ANGL)=1834.275 | | E(DIHE)=2278.317 E(IMPR)=297.411 E(VDW )=585.386 E(ELEC)=-17431.049 | | E(HARM)=0.000 E(CDIH)=22.270 E(NCS )=0.000 E(NOE )=39.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3839.487 E(kin)=6394.954 temperature=426.519 | | Etotal =-10234.441 grad(E)=32.234 E(BOND)=2083.617 E(ANGL)=1788.339 | | E(DIHE)=2294.412 E(IMPR)=288.746 E(VDW )=567.673 E(ELEC)=-17304.893 | | E(HARM)=0.000 E(CDIH)=13.106 E(NCS )=0.000 E(NOE )=34.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.382 E(kin)=39.893 temperature=2.661 | | Etotal =66.493 grad(E)=0.226 E(BOND)=32.537 E(ANGL)=28.273 | | E(DIHE)=7.921 E(IMPR)=11.665 E(VDW )=20.024 E(ELEC)=48.249 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3730.587 E(kin)=6404.717 temperature=427.170 | | Etotal =-10135.303 grad(E)=32.409 E(BOND)=2095.173 E(ANGL)=1802.810 | | E(DIHE)=2288.218 E(IMPR)=298.681 E(VDW )=528.352 E(ELEC)=-17199.510 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=39.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.365 E(kin)=47.906 temperature=3.195 | | Etotal =132.699 grad(E)=0.308 E(BOND)=38.473 E(ANGL)=33.257 | | E(DIHE)=11.061 E(IMPR)=19.911 E(VDW )=53.261 E(ELEC)=125.782 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=6.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4030.091 E(kin)=6321.808 temperature=421.641 | | Etotal =-10351.899 grad(E)=32.061 E(BOND)=2118.045 E(ANGL)=1776.343 | | E(DIHE)=2283.525 E(IMPR)=265.239 E(VDW )=557.610 E(ELEC)=-17408.686 | | E(HARM)=0.000 E(CDIH)=20.000 E(NCS )=0.000 E(NOE )=36.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4023.197 E(kin)=6384.576 temperature=425.827 | | Etotal =-10407.773 grad(E)=32.033 E(BOND)=2071.870 E(ANGL)=1762.602 | | E(DIHE)=2278.209 E(IMPR)=278.487 E(VDW )=592.679 E(ELEC)=-17443.374 | | E(HARM)=0.000 E(CDIH)=15.067 E(NCS )=0.000 E(NOE )=36.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.947 E(kin)=45.542 temperature=3.037 | | Etotal =56.160 grad(E)=0.207 E(BOND)=32.411 E(ANGL)=21.056 | | E(DIHE)=9.310 E(IMPR)=11.293 E(VDW )=32.480 E(ELEC)=46.379 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3828.123 E(kin)=6398.003 temperature=426.723 | | Etotal =-10226.126 grad(E)=32.284 E(BOND)=2087.405 E(ANGL)=1789.407 | | E(DIHE)=2284.882 E(IMPR)=291.950 E(VDW )=549.794 E(ELEC)=-17280.798 | | E(HARM)=0.000 E(CDIH)=13.000 E(NCS )=0.000 E(NOE )=38.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.619 E(kin)=48.078 temperature=3.207 | | Etotal =171.138 grad(E)=0.330 E(BOND)=38.179 E(ANGL)=35.276 | | E(DIHE)=11.521 E(IMPR)=19.936 E(VDW )=56.234 E(ELEC)=156.461 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=6.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4029.679 E(kin)=6450.620 temperature=430.232 | | Etotal =-10480.299 grad(E)=31.685 E(BOND)=2095.035 E(ANGL)=1739.918 | | E(DIHE)=2282.379 E(IMPR)=313.237 E(VDW )=656.271 E(ELEC)=-17598.379 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=24.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3987.987 E(kin)=6375.097 temperature=425.195 | | Etotal =-10363.084 grad(E)=32.074 E(BOND)=2077.187 E(ANGL)=1768.890 | | E(DIHE)=2282.979 E(IMPR)=285.495 E(VDW )=560.651 E(ELEC)=-17391.485 | | E(HARM)=0.000 E(CDIH)=15.378 E(NCS )=0.000 E(NOE )=37.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.458 E(kin)=37.643 temperature=2.511 | | Etotal =46.478 grad(E)=0.154 E(BOND)=35.791 E(ANGL)=27.069 | | E(DIHE)=5.820 E(IMPR)=14.390 E(VDW )=48.430 E(ELEC)=83.569 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=5.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3868.089 E(kin)=6392.277 temperature=426.341 | | Etotal =-10260.366 grad(E)=32.231 E(BOND)=2084.851 E(ANGL)=1784.278 | | E(DIHE)=2284.406 E(IMPR)=290.336 E(VDW )=552.509 E(ELEC)=-17308.470 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=38.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.807 E(kin)=46.757 temperature=3.119 | | Etotal =161.317 grad(E)=0.310 E(BOND)=37.856 E(ANGL)=34.575 | | E(DIHE)=10.425 E(IMPR)=18.912 E(VDW )=54.591 E(ELEC)=149.677 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=6.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.01130 -0.01363 -0.02353 ang. mom. [amu A/ps] : 47133.26686-146616.76997 157721.12816 kin. ener. [Kcal/mol] : 0.26064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4366.353 E(kin)=5971.497 temperature=398.276 | | Etotal =-10337.850 grad(E)=31.477 E(BOND)=2063.031 E(ANGL)=1789.077 | | E(DIHE)=2282.379 E(IMPR)=438.532 E(VDW )=656.271 E(ELEC)=-17598.379 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=24.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4805.243 E(kin)=5957.012 temperature=397.310 | | Etotal =-10762.255 grad(E)=31.025 E(BOND)=2030.504 E(ANGL)=1708.064 | | E(DIHE)=2285.765 E(IMPR)=273.892 E(VDW )=603.994 E(ELEC)=-17720.698 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=44.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4619.376 E(kin)=6050.740 temperature=403.561 | | Etotal =-10670.116 grad(E)=31.121 E(BOND)=1965.851 E(ANGL)=1721.663 | | E(DIHE)=2276.825 E(IMPR)=321.356 E(VDW )=590.905 E(ELEC)=-17595.666 | | E(HARM)=0.000 E(CDIH)=13.032 E(NCS )=0.000 E(NOE )=35.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.997 E(kin)=45.781 temperature=3.053 | | Etotal =131.242 grad(E)=0.263 E(BOND)=38.446 E(ANGL)=28.070 | | E(DIHE)=9.061 E(IMPR)=33.929 E(VDW )=34.290 E(ELEC)=53.819 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=6.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4824.830 E(kin)=5959.215 temperature=397.457 | | Etotal =-10784.045 grad(E)=31.238 E(BOND)=1999.787 E(ANGL)=1654.541 | | E(DIHE)=2271.572 E(IMPR)=298.360 E(VDW )=693.600 E(ELEC)=-17747.294 | | E(HARM)=0.000 E(CDIH)=8.019 E(NCS )=0.000 E(NOE )=37.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4864.808 E(kin)=6000.930 temperature=400.239 | | Etotal =-10865.739 grad(E)=30.791 E(BOND)=1933.712 E(ANGL)=1681.085 | | E(DIHE)=2273.627 E(IMPR)=298.235 E(VDW )=654.750 E(ELEC)=-17759.195 | | E(HARM)=0.000 E(CDIH)=12.576 E(NCS )=0.000 E(NOE )=39.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.284 E(kin)=51.663 temperature=3.446 | | Etotal =59.881 grad(E)=0.281 E(BOND)=40.398 E(ANGL)=27.662 | | E(DIHE)=6.547 E(IMPR)=12.630 E(VDW )=26.071 E(ELEC)=56.461 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=2.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4742.092 E(kin)=6025.835 temperature=401.900 | | Etotal =-10767.927 grad(E)=30.956 E(BOND)=1949.781 E(ANGL)=1701.374 | | E(DIHE)=2275.226 E(IMPR)=309.795 E(VDW )=622.827 E(ELEC)=-17677.430 | | E(HARM)=0.000 E(CDIH)=12.804 E(NCS )=0.000 E(NOE )=37.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.237 E(kin)=54.798 temperature=3.655 | | Etotal =141.323 grad(E)=0.318 E(BOND)=42.583 E(ANGL)=34.470 | | E(DIHE)=8.065 E(IMPR)=28.089 E(VDW )=44.122 E(ELEC)=98.629 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4914.245 E(kin)=5930.071 temperature=395.513 | | Etotal =-10844.316 grad(E)=30.949 E(BOND)=1962.574 E(ANGL)=1720.055 | | E(DIHE)=2272.563 E(IMPR)=270.170 E(VDW )=628.913 E(ELEC)=-17745.941 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=37.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4881.019 E(kin)=6006.310 temperature=400.598 | | Etotal =-10887.329 grad(E)=30.795 E(BOND)=1929.461 E(ANGL)=1669.537 | | E(DIHE)=2278.485 E(IMPR)=301.249 E(VDW )=663.163 E(ELEC)=-17778.852 | | E(HARM)=0.000 E(CDIH)=11.944 E(NCS )=0.000 E(NOE )=37.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.356 E(kin)=42.696 temperature=2.848 | | Etotal =66.836 grad(E)=0.189 E(BOND)=35.356 E(ANGL)=28.948 | | E(DIHE)=7.059 E(IMPR)=11.856 E(VDW )=30.440 E(ELEC)=52.487 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4788.401 E(kin)=6019.327 temperature=401.466 | | Etotal =-10807.728 grad(E)=30.902 E(BOND)=1943.008 E(ANGL)=1690.762 | | E(DIHE)=2276.312 E(IMPR)=306.947 E(VDW )=636.273 E(ELEC)=-17711.238 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=37.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.563 E(kin)=51.906 temperature=3.462 | | Etotal =134.060 grad(E)=0.292 E(BOND)=41.440 E(ANGL)=36.010 | | E(DIHE)=7.895 E(IMPR)=24.271 E(VDW )=44.365 E(ELEC)=98.434 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=5.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4975.462 E(kin)=6046.479 temperature=403.277 | | Etotal =-11021.941 grad(E)=30.494 E(BOND)=1851.511 E(ANGL)=1634.149 | | E(DIHE)=2260.114 E(IMPR)=267.996 E(VDW )=715.923 E(ELEC)=-17799.563 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=40.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4904.354 E(kin)=6007.795 temperature=400.697 | | Etotal =-10912.149 grad(E)=30.779 E(BOND)=1930.367 E(ANGL)=1673.292 | | E(DIHE)=2261.208 E(IMPR)=279.594 E(VDW )=676.089 E(ELEC)=-17787.527 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=44.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.985 E(kin)=37.898 temperature=2.528 | | Etotal =56.710 grad(E)=0.171 E(BOND)=38.868 E(ANGL)=29.658 | | E(DIHE)=13.193 E(IMPR)=10.487 E(VDW )=36.432 E(ELEC)=61.980 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=7.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4817.389 E(kin)=6016.444 temperature=401.274 | | Etotal =-10833.833 grad(E)=30.871 E(BOND)=1939.848 E(ANGL)=1686.394 | | E(DIHE)=2272.536 E(IMPR)=300.109 E(VDW )=646.227 E(ELEC)=-17730.310 | | E(HARM)=0.000 E(CDIH)=11.934 E(NCS )=0.000 E(NOE )=39.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.744 E(kin)=49.037 temperature=3.271 | | Etotal =127.779 grad(E)=0.272 E(BOND)=41.178 E(ANGL)=35.350 | | E(DIHE)=11.534 E(IMPR)=24.690 E(VDW )=45.883 E(ELEC)=96.533 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=6.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.06669 0.04441 0.01654 ang. mom. [amu A/ps] :-155662.62730 -78503.35112-287617.27549 kin. ener. [Kcal/mol] : 2.01185 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5194.786 E(kin)=5697.732 temperature=380.017 | | Etotal =-10892.519 grad(E)=30.381 E(BOND)=1824.760 E(ANGL)=1683.125 | | E(DIHE)=2260.114 E(IMPR)=375.195 E(VDW )=715.923 E(ELEC)=-17799.563 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=40.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5568.772 E(kin)=5610.874 temperature=374.224 | | Etotal =-11179.645 grad(E)=30.036 E(BOND)=1840.196 E(ANGL)=1585.895 | | E(DIHE)=2265.980 E(IMPR)=308.233 E(VDW )=697.648 E(ELEC)=-17930.758 | | E(HARM)=0.000 E(CDIH)=12.979 E(NCS )=0.000 E(NOE )=40.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5464.024 E(kin)=5666.662 temperature=377.945 | | Etotal =-11130.686 grad(E)=30.321 E(BOND)=1878.592 E(ANGL)=1604.405 | | E(DIHE)=2262.055 E(IMPR)=313.994 E(VDW )=710.072 E(ELEC)=-17948.965 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=40.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.459 E(kin)=48.833 temperature=3.257 | | Etotal =98.345 grad(E)=0.223 E(BOND)=40.617 E(ANGL)=35.553 | | E(DIHE)=11.154 E(IMPR)=14.243 E(VDW )=21.066 E(ELEC)=58.856 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=5.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5707.130 E(kin)=5615.527 temperature=374.534 | | Etotal =-11322.658 grad(E)=29.885 E(BOND)=1854.311 E(ANGL)=1554.539 | | E(DIHE)=2282.983 E(IMPR)=325.421 E(VDW )=751.789 E(ELEC)=-18133.712 | | E(HARM)=0.000 E(CDIH)=11.215 E(NCS )=0.000 E(NOE )=30.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5613.799 E(kin)=5640.019 temperature=376.168 | | Etotal =-11253.818 grad(E)=30.114 E(BOND)=1856.810 E(ANGL)=1572.788 | | E(DIHE)=2283.089 E(IMPR)=292.825 E(VDW )=751.095 E(ELEC)=-18055.970 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=34.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.543 E(kin)=30.789 temperature=2.054 | | Etotal =55.922 grad(E)=0.182 E(BOND)=35.101 E(ANGL)=18.950 | | E(DIHE)=8.923 E(IMPR)=15.148 E(VDW )=28.375 E(ELEC)=85.953 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5538.912 E(kin)=5653.340 temperature=377.056 | | Etotal =-11192.252 grad(E)=30.217 E(BOND)=1867.701 E(ANGL)=1588.597 | | E(DIHE)=2272.572 E(IMPR)=303.409 E(VDW )=730.584 E(ELEC)=-18002.468 | | E(HARM)=0.000 E(CDIH)=9.594 E(NCS )=0.000 E(NOE )=37.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.754 E(kin)=42.939 temperature=2.864 | | Etotal =100.945 grad(E)=0.228 E(BOND)=39.491 E(ANGL)=32.580 | | E(DIHE)=14.582 E(IMPR)=18.116 E(VDW )=32.329 E(ELEC)=91.041 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5765.033 E(kin)=5598.102 temperature=373.372 | | Etotal =-11363.135 grad(E)=30.011 E(BOND)=1883.603 E(ANGL)=1623.217 | | E(DIHE)=2278.085 E(IMPR)=267.028 E(VDW )=692.435 E(ELEC)=-18155.096 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=42.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5694.621 E(kin)=5629.836 temperature=375.489 | | Etotal =-11324.457 grad(E)=29.959 E(BOND)=1847.997 E(ANGL)=1576.406 | | E(DIHE)=2282.470 E(IMPR)=288.262 E(VDW )=695.904 E(ELEC)=-18069.446 | | E(HARM)=0.000 E(CDIH)=12.886 E(NCS )=0.000 E(NOE )=41.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.882 E(kin)=39.540 temperature=2.637 | | Etotal =60.044 grad(E)=0.149 E(BOND)=37.278 E(ANGL)=26.430 | | E(DIHE)=5.195 E(IMPR)=15.855 E(VDW )=60.585 E(ELEC)=56.572 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=7.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5590.815 E(kin)=5645.506 temperature=376.534 | | Etotal =-11236.320 grad(E)=30.131 E(BOND)=1861.133 E(ANGL)=1584.533 | | E(DIHE)=2275.871 E(IMPR)=298.360 E(VDW )=719.024 E(ELEC)=-18024.794 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=38.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.746 E(kin)=43.279 temperature=2.887 | | Etotal =108.991 grad(E)=0.239 E(BOND)=39.865 E(ANGL)=31.201 | | E(DIHE)=13.135 E(IMPR)=18.804 E(VDW )=46.771 E(ELEC)=87.117 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=6.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5738.313 E(kin)=5609.021 temperature=374.100 | | Etotal =-11347.333 grad(E)=29.996 E(BOND)=1898.546 E(ANGL)=1595.044 | | E(DIHE)=2291.249 E(IMPR)=290.374 E(VDW )=721.088 E(ELEC)=-18185.354 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=34.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5761.991 E(kin)=5619.056 temperature=374.770 | | Etotal =-11381.047 grad(E)=29.843 E(BOND)=1846.118 E(ANGL)=1581.684 | | E(DIHE)=2272.179 E(IMPR)=297.289 E(VDW )=711.568 E(ELEC)=-18140.054 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=39.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.197 E(kin)=33.222 temperature=2.216 | | Etotal =35.597 grad(E)=0.195 E(BOND)=40.803 E(ANGL)=24.216 | | E(DIHE)=9.088 E(IMPR)=12.316 E(VDW )=12.111 E(ELEC)=32.361 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=2.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5633.609 E(kin)=5638.893 temperature=376.093 | | Etotal =-11272.502 grad(E)=30.059 E(BOND)=1857.379 E(ANGL)=1583.821 | | E(DIHE)=2274.948 E(IMPR)=298.092 E(VDW )=717.160 E(ELEC)=-18053.609 | | E(HARM)=0.000 E(CDIH)=10.677 E(NCS )=0.000 E(NOE )=39.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.208 E(kin)=42.566 temperature=2.839 | | Etotal =114.689 grad(E)=0.260 E(BOND)=40.625 E(ANGL)=29.635 | | E(DIHE)=12.353 E(IMPR)=17.416 E(VDW )=41.082 E(ELEC)=91.895 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : -0.02164 -0.01411 -0.03964 ang. mom. [amu A/ps] : 168443.60316 97375.39901 211440.52404 kin. ener. [Kcal/mol] : 0.67290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5940.880 E(kin)=5271.086 temperature=351.561 | | Etotal =-11211.966 grad(E)=29.917 E(BOND)=1870.366 E(ANGL)=1642.442 | | E(DIHE)=2291.249 E(IMPR)=406.523 E(VDW )=721.088 E(ELEC)=-18185.354 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=34.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6469.025 E(kin)=5268.437 temperature=351.385 | | Etotal =-11737.461 grad(E)=29.060 E(BOND)=1823.293 E(ANGL)=1551.628 | | E(DIHE)=2261.714 E(IMPR)=261.426 E(VDW )=732.220 E(ELEC)=-18422.645 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=42.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6248.592 E(kin)=5312.820 temperature=354.345 | | Etotal =-11561.412 grad(E)=29.131 E(BOND)=1812.120 E(ANGL)=1529.246 | | E(DIHE)=2278.543 E(IMPR)=312.810 E(VDW )=673.029 E(ELEC)=-18221.810 | | E(HARM)=0.000 E(CDIH)=11.518 E(NCS )=0.000 E(NOE )=43.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.785 E(kin)=42.123 temperature=2.809 | | Etotal =145.115 grad(E)=0.313 E(BOND)=48.418 E(ANGL)=33.628 | | E(DIHE)=7.239 E(IMPR)=33.374 E(VDW )=36.461 E(ELEC)=88.950 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6665.014 E(kin)=5246.881 temperature=349.947 | | Etotal =-11911.895 grad(E)=28.523 E(BOND)=1790.295 E(ANGL)=1444.408 | | E(DIHE)=2259.628 E(IMPR)=295.557 E(VDW )=871.439 E(ELEC)=-18620.218 | | E(HARM)=0.000 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=37.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6564.412 E(kin)=5271.085 temperature=351.561 | | Etotal =-11835.497 grad(E)=28.697 E(BOND)=1779.321 E(ANGL)=1481.344 | | E(DIHE)=2266.987 E(IMPR)=287.407 E(VDW )=758.026 E(ELEC)=-18462.373 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=41.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.822 E(kin)=31.631 temperature=2.110 | | Etotal =66.493 grad(E)=0.286 E(BOND)=44.277 E(ANGL)=32.505 | | E(DIHE)=12.258 E(IMPR)=13.274 E(VDW )=49.934 E(ELEC)=103.112 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=7.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6406.502 E(kin)=5291.953 temperature=352.953 | | Etotal =-11698.454 grad(E)=28.914 E(BOND)=1795.721 E(ANGL)=1505.295 | | E(DIHE)=2272.765 E(IMPR)=300.109 E(VDW )=715.528 E(ELEC)=-18342.092 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=42.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.737 E(kin)=42.696 temperature=2.848 | | Etotal =177.540 grad(E)=0.370 E(BOND)=49.207 E(ANGL)=40.833 | | E(DIHE)=11.607 E(IMPR)=28.396 E(VDW )=60.971 E(ELEC)=154.077 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=6.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6699.437 E(kin)=5288.034 temperature=352.692 | | Etotal =-11987.471 grad(E)=27.918 E(BOND)=1786.939 E(ANGL)=1413.682 | | E(DIHE)=2286.242 E(IMPR)=264.857 E(VDW )=790.724 E(ELEC)=-18583.865 | | E(HARM)=0.000 E(CDIH)=11.782 E(NCS )=0.000 E(NOE )=42.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6659.120 E(kin)=5250.981 temperature=350.221 | | Etotal =-11910.101 grad(E)=28.542 E(BOND)=1772.123 E(ANGL)=1471.557 | | E(DIHE)=2271.890 E(IMPR)=274.429 E(VDW )=842.117 E(ELEC)=-18592.856 | | E(HARM)=0.000 E(CDIH)=11.434 E(NCS )=0.000 E(NOE )=39.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.978 E(kin)=44.767 temperature=2.986 | | Etotal =53.082 grad(E)=0.398 E(BOND)=46.376 E(ANGL)=32.870 | | E(DIHE)=7.901 E(IMPR)=11.052 E(VDW )=24.543 E(ELEC)=33.489 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=3.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6490.708 E(kin)=5278.296 temperature=352.042 | | Etotal =-11769.003 grad(E)=28.790 E(BOND)=1787.855 E(ANGL)=1494.049 | | E(DIHE)=2272.473 E(IMPR)=291.549 E(VDW )=757.724 E(ELEC)=-18425.680 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=41.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.223 E(kin)=47.501 temperature=3.168 | | Etotal =178.626 grad(E)=0.418 E(BOND)=49.547 E(ANGL)=41.529 | | E(DIHE)=10.525 E(IMPR)=26.922 E(VDW )=78.995 E(ELEC)=173.707 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=5.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6775.742 E(kin)=5262.533 temperature=350.991 | | Etotal =-12038.275 grad(E)=28.043 E(BOND)=1759.403 E(ANGL)=1476.644 | | E(DIHE)=2267.421 E(IMPR)=275.435 E(VDW )=722.900 E(ELEC)=-18586.396 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=39.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6740.466 E(kin)=5257.062 temperature=350.626 | | Etotal =-11997.528 grad(E)=28.447 E(BOND)=1760.486 E(ANGL)=1465.540 | | E(DIHE)=2270.122 E(IMPR)=285.648 E(VDW )=752.906 E(ELEC)=-18580.219 | | E(HARM)=0.000 E(CDIH)=10.465 E(NCS )=0.000 E(NOE )=37.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.236 E(kin)=31.591 temperature=2.107 | | Etotal =38.768 grad(E)=0.264 E(BOND)=47.444 E(ANGL)=36.578 | | E(DIHE)=6.983 E(IMPR)=17.028 E(VDW )=38.761 E(ELEC)=42.144 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=3.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6553.147 E(kin)=5272.987 temperature=351.688 | | Etotal =-11826.135 grad(E)=28.704 E(BOND)=1781.013 E(ANGL)=1486.922 | | E(DIHE)=2271.886 E(IMPR)=290.074 E(VDW )=756.520 E(ELEC)=-18464.315 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=40.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.547 E(kin)=45.014 temperature=3.002 | | Etotal =184.656 grad(E)=0.413 E(BOND)=50.441 E(ANGL)=42.195 | | E(DIHE)=9.814 E(IMPR)=24.952 E(VDW )=71.135 E(ELEC)=165.990 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=5.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : -0.01218 -0.03572 0.02388 ang. mom. [amu A/ps] : -21662.17560 116883.20641 -68359.31532 kin. ener. [Kcal/mol] : 0.59943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7019.479 E(kin)=4887.861 temperature=326.002 | | Etotal =-11907.339 grad(E)=28.059 E(BOND)=1735.188 E(ANGL)=1521.621 | | E(DIHE)=2267.421 E(IMPR)=385.610 E(VDW )=722.900 E(ELEC)=-18586.396 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=39.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7445.509 E(kin)=4868.879 temperature=324.736 | | Etotal =-12314.388 grad(E)=27.695 E(BOND)=1778.873 E(ANGL)=1348.428 | | E(DIHE)=2272.584 E(IMPR)=256.051 E(VDW )=937.779 E(ELEC)=-18965.055 | | E(HARM)=0.000 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=45.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7263.989 E(kin)=4925.184 temperature=328.491 | | Etotal =-12189.173 grad(E)=27.963 E(BOND)=1744.326 E(ANGL)=1421.262 | | E(DIHE)=2269.111 E(IMPR)=285.655 E(VDW )=847.190 E(ELEC)=-18804.616 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=39.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.991 E(kin)=40.391 temperature=2.694 | | Etotal =135.415 grad(E)=0.283 E(BOND)=46.110 E(ANGL)=38.787 | | E(DIHE)=4.394 E(IMPR)=29.082 E(VDW )=52.618 E(ELEC)=126.471 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=4.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7577.346 E(kin)=4883.716 temperature=325.725 | | Etotal =-12461.062 grad(E)=27.396 E(BOND)=1725.774 E(ANGL)=1345.655 | | E(DIHE)=2256.898 E(IMPR)=287.824 E(VDW )=888.591 E(ELEC)=-19010.213 | | E(HARM)=0.000 E(CDIH)=12.987 E(NCS )=0.000 E(NOE )=31.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7512.649 E(kin)=4888.998 temperature=326.078 | | Etotal =-12401.648 grad(E)=27.622 E(BOND)=1718.844 E(ANGL)=1371.980 | | E(DIHE)=2264.501 E(IMPR)=270.214 E(VDW )=913.809 E(ELEC)=-18986.939 | | E(HARM)=0.000 E(CDIH)=11.716 E(NCS )=0.000 E(NOE )=34.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.635 E(kin)=24.874 temperature=1.659 | | Etotal =46.792 grad(E)=0.177 E(BOND)=42.554 E(ANGL)=21.045 | | E(DIHE)=7.855 E(IMPR)=7.741 E(VDW )=20.207 E(ELEC)=36.463 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=4.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7388.319 E(kin)=4907.091 temperature=327.284 | | Etotal =-12295.410 grad(E)=27.793 E(BOND)=1731.585 E(ANGL)=1396.621 | | E(DIHE)=2266.806 E(IMPR)=277.934 E(VDW )=880.499 E(ELEC)=-18895.778 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=36.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.389 E(kin)=38.111 temperature=2.542 | | Etotal =146.798 grad(E)=0.291 E(BOND)=46.161 E(ANGL)=39.760 | | E(DIHE)=6.769 E(IMPR)=22.637 E(VDW )=51.942 E(ELEC)=130.279 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7591.849 E(kin)=4875.119 temperature=325.152 | | Etotal =-12466.968 grad(E)=27.631 E(BOND)=1708.508 E(ANGL)=1348.860 | | E(DIHE)=2246.333 E(IMPR)=246.945 E(VDW )=920.494 E(ELEC)=-18991.203 | | E(HARM)=0.000 E(CDIH)=13.500 E(NCS )=0.000 E(NOE )=39.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7591.811 E(kin)=4875.101 temperature=325.151 | | Etotal =-12466.912 grad(E)=27.510 E(BOND)=1701.401 E(ANGL)=1362.608 | | E(DIHE)=2257.960 E(IMPR)=269.218 E(VDW )=861.115 E(ELEC)=-18971.706 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=40.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.282 E(kin)=16.584 temperature=1.106 | | Etotal =17.699 grad(E)=0.110 E(BOND)=45.764 E(ANGL)=27.600 | | E(DIHE)=10.059 E(IMPR)=12.128 E(VDW )=32.805 E(ELEC)=33.068 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7456.150 E(kin)=4896.428 temperature=326.573 | | Etotal =-12352.578 grad(E)=27.699 E(BOND)=1721.524 E(ANGL)=1385.283 | | E(DIHE)=2263.857 E(IMPR)=275.029 E(VDW )=874.038 E(ELEC)=-18921.087 | | E(HARM)=0.000 E(CDIH)=10.833 E(NCS )=0.000 E(NOE )=37.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.085 E(kin)=35.880 temperature=2.393 | | Etotal =144.938 grad(E)=0.280 E(BOND)=48.178 E(ANGL)=39.559 | | E(DIHE)=9.037 E(IMPR)=20.188 E(VDW )=47.338 E(ELEC)=113.845 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=5.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7643.837 E(kin)=4840.575 temperature=322.848 | | Etotal =-12484.412 grad(E)=27.597 E(BOND)=1704.805 E(ANGL)=1382.952 | | E(DIHE)=2266.797 E(IMPR)=270.068 E(VDW )=835.724 E(ELEC)=-18990.444 | | E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=36.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7645.818 E(kin)=4878.456 temperature=325.374 | | Etotal =-12524.273 grad(E)=27.427 E(BOND)=1698.374 E(ANGL)=1353.621 | | E(DIHE)=2255.580 E(IMPR)=257.040 E(VDW )=853.197 E(ELEC)=-18991.429 | | E(HARM)=0.000 E(CDIH)=10.631 E(NCS )=0.000 E(NOE )=38.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.099 E(kin)=27.139 temperature=1.810 | | Etotal =29.607 grad(E)=0.129 E(BOND)=44.627 E(ANGL)=18.539 | | E(DIHE)=6.673 E(IMPR)=7.601 E(VDW )=32.500 E(ELEC)=48.410 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=1.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7503.567 E(kin)=4891.935 temperature=326.273 | | Etotal =-12395.501 grad(E)=27.631 E(BOND)=1715.736 E(ANGL)=1377.368 | | E(DIHE)=2261.788 E(IMPR)=270.532 E(VDW )=868.828 E(ELEC)=-18938.673 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=38.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.355 E(kin)=34.789 temperature=2.320 | | Etotal =146.635 grad(E)=0.277 E(BOND)=48.365 E(ANGL)=38.047 | | E(DIHE)=9.232 E(IMPR)=19.514 E(VDW )=45.013 E(ELEC)=105.991 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00599 -0.00426 0.03278 ang. mom. [amu A/ps] : 216509.72941 48851.01490-120935.71608 kin. ener. [Kcal/mol] : 0.33912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7878.690 E(kin)=4482.422 temperature=298.961 | | Etotal =-12361.112 grad(E)=27.715 E(BOND)=1680.876 E(ANGL)=1425.724 | | E(DIHE)=2266.797 E(IMPR)=374.526 E(VDW )=835.724 E(ELEC)=-18990.444 | | E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=36.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8369.267 E(kin)=4527.980 temperature=301.999 | | Etotal =-12897.247 grad(E)=26.560 E(BOND)=1596.210 E(ANGL)=1261.941 | | E(DIHE)=2255.881 E(IMPR)=249.545 E(VDW )=891.576 E(ELEC)=-19205.539 | | E(HARM)=0.000 E(CDIH)=15.293 E(NCS )=0.000 E(NOE )=37.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8165.181 E(kin)=4558.862 temperature=304.059 | | Etotal =-12724.043 grad(E)=26.802 E(BOND)=1636.433 E(ANGL)=1311.818 | | E(DIHE)=2265.334 E(IMPR)=269.776 E(VDW )=802.990 E(ELEC)=-19059.479 | | E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=40.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.411 E(kin)=36.535 temperature=2.437 | | Etotal =135.498 grad(E)=0.275 E(BOND)=28.920 E(ANGL)=33.987 | | E(DIHE)=5.037 E(IMPR)=23.802 E(VDW )=31.981 E(ELEC)=96.427 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=6.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8453.896 E(kin)=4458.512 temperature=297.366 | | Etotal =-12912.408 grad(E)=26.551 E(BOND)=1628.907 E(ANGL)=1293.924 | | E(DIHE)=2256.399 E(IMPR)=251.830 E(VDW )=885.573 E(ELEC)=-19273.457 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=33.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8405.982 E(kin)=4506.161 temperature=300.544 | | Etotal =-12912.143 grad(E)=26.549 E(BOND)=1629.971 E(ANGL)=1277.895 | | E(DIHE)=2266.523 E(IMPR)=254.807 E(VDW )=888.505 E(ELEC)=-19280.136 | | E(HARM)=0.000 E(CDIH)=10.191 E(NCS )=0.000 E(NOE )=40.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.013 E(kin)=39.252 temperature=2.618 | | Etotal =46.074 grad(E)=0.215 E(BOND)=40.913 E(ANGL)=21.197 | | E(DIHE)=5.995 E(IMPR)=14.281 E(VDW )=28.524 E(ELEC)=24.551 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=4.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8285.581 E(kin)=4532.511 temperature=302.301 | | Etotal =-12818.093 grad(E)=26.675 E(BOND)=1633.202 E(ANGL)=1294.857 | | E(DIHE)=2265.928 E(IMPR)=262.291 E(VDW )=845.748 E(ELEC)=-19169.808 | | E(HARM)=0.000 E(CDIH)=9.607 E(NCS )=0.000 E(NOE )=40.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.780 E(kin)=46.175 temperature=3.080 | | Etotal =138.155 grad(E)=0.277 E(BOND)=35.575 E(ANGL)=33.013 | | E(DIHE)=5.568 E(IMPR)=21.006 E(VDW )=52.406 E(ELEC)=130.854 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=5.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8501.004 E(kin)=4542.610 temperature=302.975 | | Etotal =-13043.614 grad(E)=26.171 E(BOND)=1573.147 E(ANGL)=1245.913 | | E(DIHE)=2259.599 E(IMPR)=221.369 E(VDW )=1020.272 E(ELEC)=-19424.474 | | E(HARM)=0.000 E(CDIH)=13.935 E(NCS )=0.000 E(NOE )=46.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8489.927 E(kin)=4505.512 temperature=300.501 | | Etotal =-12995.438 grad(E)=26.414 E(BOND)=1623.714 E(ANGL)=1267.384 | | E(DIHE)=2263.636 E(IMPR)=247.780 E(VDW )=1007.861 E(ELEC)=-19458.637 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=41.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.962 E(kin)=27.632 temperature=1.843 | | Etotal =35.662 grad(E)=0.128 E(BOND)=26.793 E(ANGL)=20.491 | | E(DIHE)=4.824 E(IMPR)=13.606 E(VDW )=47.400 E(ELEC)=59.645 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=4.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8353.696 E(kin)=4523.511 temperature=301.701 | | Etotal =-12877.208 grad(E)=26.588 E(BOND)=1630.039 E(ANGL)=1285.699 | | E(DIHE)=2265.164 E(IMPR)=257.454 E(VDW )=899.785 E(ELEC)=-19266.084 | | E(HARM)=0.000 E(CDIH)=10.341 E(NCS )=0.000 E(NOE )=40.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.399 E(kin)=42.871 temperature=2.859 | | Etotal =141.907 grad(E)=0.268 E(BOND)=33.212 E(ANGL)=32.160 | | E(DIHE)=5.440 E(IMPR)=20.067 E(VDW )=91.761 E(ELEC)=176.464 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8548.192 E(kin)=4508.584 temperature=300.705 | | Etotal =-13056.775 grad(E)=26.451 E(BOND)=1583.126 E(ANGL)=1278.639 | | E(DIHE)=2257.475 E(IMPR)=260.761 E(VDW )=1020.425 E(ELEC)=-19500.517 | | E(HARM)=0.000 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=35.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8544.081 E(kin)=4503.927 temperature=300.395 | | Etotal =-13048.008 grad(E)=26.331 E(BOND)=1615.286 E(ANGL)=1268.226 | | E(DIHE)=2263.964 E(IMPR)=240.148 E(VDW )=985.405 E(ELEC)=-19470.881 | | E(HARM)=0.000 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=40.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.013 E(kin)=26.477 temperature=1.766 | | Etotal =23.952 grad(E)=0.133 E(BOND)=22.914 E(ANGL)=18.261 | | E(DIHE)=7.770 E(IMPR)=16.534 E(VDW )=38.029 E(ELEC)=43.947 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8401.292 E(kin)=4518.615 temperature=301.375 | | Etotal =-12919.908 grad(E)=26.524 E(BOND)=1626.351 E(ANGL)=1281.331 | | E(DIHE)=2264.864 E(IMPR)=253.128 E(VDW )=921.190 E(ELEC)=-19317.283 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=40.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.668 E(kin)=40.319 temperature=2.689 | | Etotal =143.932 grad(E)=0.266 E(BOND)=31.612 E(ANGL)=30.271 | | E(DIHE)=6.129 E(IMPR)=20.652 E(VDW )=89.728 E(ELEC)=178.049 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.06140 -0.00435 -0.00428 ang. mom. [amu A/ps] : 13498.69807 -2246.93853 -77887.77593 kin. ener. [Kcal/mol] : 1.14416 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8801.889 E(kin)=4160.387 temperature=277.482 | | Etotal =-12962.276 grad(E)=26.574 E(BOND)=1558.923 E(ANGL)=1320.579 | | E(DIHE)=2257.475 E(IMPR)=337.524 E(VDW )=1020.425 E(ELEC)=-19500.517 | | E(HARM)=0.000 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=35.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9238.855 E(kin)=4150.628 temperature=276.831 | | Etotal =-13389.483 grad(E)=25.509 E(BOND)=1544.409 E(ANGL)=1166.806 | | E(DIHE)=2281.576 E(IMPR)=259.460 E(VDW )=1005.148 E(ELEC)=-19701.671 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=40.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9076.587 E(kin)=4175.971 temperature=278.521 | | Etotal =-13252.558 grad(E)=25.979 E(BOND)=1569.295 E(ANGL)=1219.615 | | E(DIHE)=2271.454 E(IMPR)=255.684 E(VDW )=980.002 E(ELEC)=-19596.267 | | E(HARM)=0.000 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=39.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.376 E(kin)=36.778 temperature=2.453 | | Etotal =103.413 grad(E)=0.239 E(BOND)=31.348 E(ANGL)=32.209 | | E(DIHE)=6.198 E(IMPR)=20.762 E(VDW )=11.121 E(ELEC)=48.442 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=3.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9409.877 E(kin)=4129.703 temperature=275.436 | | Etotal =-13539.580 grad(E)=25.418 E(BOND)=1559.000 E(ANGL)=1137.495 | | E(DIHE)=2257.966 E(IMPR)=231.859 E(VDW )=927.110 E(ELEC)=-19689.299 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=30.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9321.787 E(kin)=4144.339 temperature=276.412 | | Etotal =-13466.126 grad(E)=25.617 E(BOND)=1542.041 E(ANGL)=1171.036 | | E(DIHE)=2264.684 E(IMPR)=239.767 E(VDW )=997.998 E(ELEC)=-19725.352 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=31.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.696 E(kin)=22.408 temperature=1.495 | | Etotal =61.886 grad(E)=0.149 E(BOND)=30.165 E(ANGL)=12.711 | | E(DIHE)=6.077 E(IMPR)=14.501 E(VDW )=42.586 E(ELEC)=21.503 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9199.187 E(kin)=4160.155 temperature=277.467 | | Etotal =-13359.342 grad(E)=25.798 E(BOND)=1555.668 E(ANGL)=1195.326 | | E(DIHE)=2268.069 E(IMPR)=247.726 E(VDW )=989.000 E(ELEC)=-19660.810 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=35.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.100 E(kin)=34.315 temperature=2.289 | | Etotal =136.620 grad(E)=0.269 E(BOND)=33.646 E(ANGL)=34.489 | | E(DIHE)=7.009 E(IMPR)=19.596 E(VDW )=32.397 E(ELEC)=74.634 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9392.838 E(kin)=4155.387 temperature=277.149 | | Etotal =-13548.225 grad(E)=25.456 E(BOND)=1535.593 E(ANGL)=1125.612 | | E(DIHE)=2262.251 E(IMPR)=236.387 E(VDW )=1078.956 E(ELEC)=-19838.851 | | E(HARM)=0.000 E(CDIH)=15.489 E(NCS )=0.000 E(NOE )=36.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9416.508 E(kin)=4121.528 temperature=274.890 | | Etotal =-13538.035 grad(E)=25.468 E(BOND)=1534.408 E(ANGL)=1148.356 | | E(DIHE)=2266.688 E(IMPR)=232.768 E(VDW )=1031.887 E(ELEC)=-19800.248 | | E(HARM)=0.000 E(CDIH)=12.639 E(NCS )=0.000 E(NOE )=35.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.808 E(kin)=28.882 temperature=1.926 | | Etotal =32.686 grad(E)=0.157 E(BOND)=26.956 E(ANGL)=14.342 | | E(DIHE)=4.060 E(IMPR)=9.060 E(VDW )=50.871 E(ELEC)=51.119 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=3.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9271.627 E(kin)=4147.279 temperature=276.608 | | Etotal =-13418.906 grad(E)=25.688 E(BOND)=1548.581 E(ANGL)=1179.669 | | E(DIHE)=2267.609 E(IMPR)=242.740 E(VDW )=1003.296 E(ELEC)=-19707.289 | | E(HARM)=0.000 E(CDIH)=11.178 E(NCS )=0.000 E(NOE )=35.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.520 E(kin)=37.345 temperature=2.491 | | Etotal =141.051 grad(E)=0.284 E(BOND)=33.126 E(ANGL)=36.767 | | E(DIHE)=6.219 E(IMPR)=18.251 E(VDW )=44.397 E(ELEC)=94.368 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9473.579 E(kin)=4103.452 temperature=273.685 | | Etotal =-13577.031 grad(E)=25.424 E(BOND)=1543.537 E(ANGL)=1146.478 | | E(DIHE)=2280.701 E(IMPR)=233.478 E(VDW )=992.106 E(ELEC)=-19810.986 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=30.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9426.829 E(kin)=4132.070 temperature=275.593 | | Etotal =-13558.899 grad(E)=25.425 E(BOND)=1529.107 E(ANGL)=1165.044 | | E(DIHE)=2270.599 E(IMPR)=237.980 E(VDW )=1002.936 E(ELEC)=-19807.399 | | E(HARM)=0.000 E(CDIH)=8.311 E(NCS )=0.000 E(NOE )=34.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.640 E(kin)=28.332 temperature=1.890 | | Etotal =41.963 grad(E)=0.183 E(BOND)=30.378 E(ANGL)=24.652 | | E(DIHE)=4.885 E(IMPR)=7.419 E(VDW )=21.366 E(ELEC)=23.059 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=4.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9310.428 E(kin)=4143.477 temperature=276.354 | | Etotal =-13453.905 grad(E)=25.622 E(BOND)=1543.713 E(ANGL)=1176.013 | | E(DIHE)=2268.356 E(IMPR)=241.550 E(VDW )=1003.206 E(ELEC)=-19732.317 | | E(HARM)=0.000 E(CDIH)=10.461 E(NCS )=0.000 E(NOE )=35.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.276 E(kin)=35.917 temperature=2.396 | | Etotal =137.972 grad(E)=0.286 E(BOND)=33.538 E(ANGL)=34.726 | | E(DIHE)=6.054 E(IMPR)=16.365 E(VDW )=39.906 E(ELEC)=93.225 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.01274 -0.01170 -0.00506 ang. mom. [amu A/ps] : 22025.51459 318806.61090 -62402.37495 kin. ener. [Kcal/mol] : 0.09762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9752.255 E(kin)=3741.616 temperature=249.552 | | Etotal =-13493.871 grad(E)=25.670 E(BOND)=1522.226 E(ANGL)=1183.635 | | E(DIHE)=2280.701 E(IMPR)=300.793 E(VDW )=992.106 E(ELEC)=-19810.986 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=30.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10199.392 E(kin)=3794.305 temperature=253.066 | | Etotal =-13993.697 grad(E)=24.384 E(BOND)=1454.370 E(ANGL)=1105.551 | | E(DIHE)=2266.929 E(IMPR)=198.057 E(VDW )=1039.627 E(ELEC)=-20098.467 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=32.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9993.125 E(kin)=3803.653 temperature=253.689 | | Etotal =-13796.778 grad(E)=24.763 E(BOND)=1481.539 E(ANGL)=1113.870 | | E(DIHE)=2267.364 E(IMPR)=223.078 E(VDW )=980.660 E(ELEC)=-19905.367 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=33.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.229 E(kin)=32.425 temperature=2.163 | | Etotal =130.953 grad(E)=0.307 E(BOND)=30.514 E(ANGL)=24.918 | | E(DIHE)=6.615 E(IMPR)=20.175 E(VDW )=24.484 E(ELEC)=86.734 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=2.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10306.345 E(kin)=3788.614 temperature=252.686 | | Etotal =-14094.959 grad(E)=23.955 E(BOND)=1459.573 E(ANGL)=1045.304 | | E(DIHE)=2254.730 E(IMPR)=215.610 E(VDW )=1159.291 E(ELEC)=-20268.188 | | E(HARM)=0.000 E(CDIH)=7.203 E(NCS )=0.000 E(NOE )=31.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10240.498 E(kin)=3761.225 temperature=250.859 | | Etotal =-14001.723 grad(E)=24.366 E(BOND)=1455.294 E(ANGL)=1077.757 | | E(DIHE)=2261.863 E(IMPR)=221.692 E(VDW )=1089.822 E(ELEC)=-20153.234 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=34.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.883 E(kin)=24.019 temperature=1.602 | | Etotal =47.733 grad(E)=0.222 E(BOND)=24.487 E(ANGL)=20.755 | | E(DIHE)=5.840 E(IMPR)=14.095 E(VDW )=31.425 E(ELEC)=56.835 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=3.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10116.811 E(kin)=3782.439 temperature=252.274 | | Etotal =-13899.251 grad(E)=24.564 E(BOND)=1468.417 E(ANGL)=1095.814 | | E(DIHE)=2264.614 E(IMPR)=222.385 E(VDW )=1035.241 E(ELEC)=-20029.301 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=34.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.384 E(kin)=35.555 temperature=2.371 | | Etotal =142.176 grad(E)=0.333 E(BOND)=30.620 E(ANGL)=29.187 | | E(DIHE)=6.818 E(IMPR)=17.416 E(VDW )=61.421 E(ELEC)=144.000 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10362.211 E(kin)=3761.022 temperature=250.846 | | Etotal =-14123.234 grad(E)=23.823 E(BOND)=1457.039 E(ANGL)=1083.611 | | E(DIHE)=2264.790 E(IMPR)=208.157 E(VDW )=1117.819 E(ELEC)=-20302.867 | | E(HARM)=0.000 E(CDIH)=9.145 E(NCS )=0.000 E(NOE )=39.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10355.400 E(kin)=3753.700 temperature=250.358 | | Etotal =-14109.099 grad(E)=24.177 E(BOND)=1444.454 E(ANGL)=1066.346 | | E(DIHE)=2259.438 E(IMPR)=221.417 E(VDW )=1109.496 E(ELEC)=-20255.576 | | E(HARM)=0.000 E(CDIH)=9.444 E(NCS )=0.000 E(NOE )=35.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.520 E(kin)=22.979 temperature=1.533 | | Etotal =31.731 grad(E)=0.215 E(BOND)=24.597 E(ANGL)=20.983 | | E(DIHE)=6.687 E(IMPR)=7.093 E(VDW )=21.744 E(ELEC)=27.811 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=4.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10196.341 E(kin)=3772.859 temperature=251.635 | | Etotal =-13969.200 grad(E)=24.435 E(BOND)=1460.429 E(ANGL)=1085.991 | | E(DIHE)=2262.888 E(IMPR)=222.063 E(VDW )=1059.993 E(ELEC)=-20104.726 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=34.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.122 E(kin)=34.675 temperature=2.313 | | Etotal =153.615 grad(E)=0.351 E(BOND)=30.892 E(ANGL)=30.127 | | E(DIHE)=7.201 E(IMPR)=14.805 E(VDW )=62.434 E(ELEC)=159.561 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10362.935 E(kin)=3780.157 temperature=252.122 | | Etotal =-14143.091 grad(E)=24.069 E(BOND)=1454.057 E(ANGL)=1080.938 | | E(DIHE)=2253.639 E(IMPR)=223.884 E(VDW )=1100.654 E(ELEC)=-20298.974 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=30.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10349.088 E(kin)=3749.926 temperature=250.106 | | Etotal =-14099.014 grad(E)=24.172 E(BOND)=1446.308 E(ANGL)=1077.475 | | E(DIHE)=2263.678 E(IMPR)=224.664 E(VDW )=1103.554 E(ELEC)=-20257.024 | | E(HARM)=0.000 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=33.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.431 E(kin)=21.085 temperature=1.406 | | Etotal =24.769 grad(E)=0.176 E(BOND)=25.916 E(ANGL)=18.604 | | E(DIHE)=6.066 E(IMPR)=12.419 E(VDW )=23.372 E(ELEC)=33.576 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=4.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10234.527 E(kin)=3767.126 temperature=251.253 | | Etotal =-14001.654 grad(E)=24.369 E(BOND)=1456.899 E(ANGL)=1083.862 | | E(DIHE)=2263.086 E(IMPR)=222.713 E(VDW )=1070.883 E(ELEC)=-20142.800 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=34.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.215 E(kin)=33.339 temperature=2.224 | | Etotal =144.953 grad(E)=0.336 E(BOND)=30.349 E(ANGL)=27.944 | | E(DIHE)=6.943 E(IMPR)=14.291 E(VDW )=58.445 E(ELEC)=154.031 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=3.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00113 -0.00036 0.00043 ang. mom. [amu A/ps] : -67192.26863 -42112.39944 -4996.39615 kin. ener. [Kcal/mol] : 0.00048 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10708.357 E(kin)=3356.714 temperature=223.880 | | Etotal =-14065.071 grad(E)=24.466 E(BOND)=1434.754 E(ANGL)=1116.924 | | E(DIHE)=2253.639 E(IMPR)=285.220 E(VDW )=1100.654 E(ELEC)=-20298.974 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=30.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11078.525 E(kin)=3426.718 temperature=228.549 | | Etotal =-14505.243 grad(E)=23.142 E(BOND)=1359.767 E(ANGL)=1023.265 | | E(DIHE)=2272.308 E(IMPR)=217.679 E(VDW )=1122.913 E(ELEC)=-20539.695 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=30.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10945.511 E(kin)=3419.674 temperature=228.079 | | Etotal =-14365.185 grad(E)=23.621 E(BOND)=1363.025 E(ANGL)=1037.786 | | E(DIHE)=2257.524 E(IMPR)=225.772 E(VDW )=1090.106 E(ELEC)=-20380.073 | | E(HARM)=0.000 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=32.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.045 E(kin)=40.372 temperature=2.693 | | Etotal =90.809 grad(E)=0.328 E(BOND)=34.511 E(ANGL)=30.232 | | E(DIHE)=5.702 E(IMPR)=10.795 E(VDW )=21.658 E(ELEC)=71.720 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=2.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11143.205 E(kin)=3391.937 temperature=226.229 | | Etotal =-14535.143 grad(E)=23.408 E(BOND)=1411.367 E(ANGL)=987.554 | | E(DIHE)=2255.021 E(IMPR)=226.496 E(VDW )=1270.324 E(ELEC)=-20726.123 | | E(HARM)=0.000 E(CDIH)=8.709 E(NCS )=0.000 E(NOE )=31.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11133.823 E(kin)=3381.040 temperature=225.503 | | Etotal =-14514.862 grad(E)=23.321 E(BOND)=1349.397 E(ANGL)=1005.260 | | E(DIHE)=2257.083 E(IMPR)=218.404 E(VDW )=1188.096 E(ELEC)=-20577.491 | | E(HARM)=0.000 E(CDIH)=7.727 E(NCS )=0.000 E(NOE )=36.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.989 E(kin)=23.277 temperature=1.552 | | Etotal =21.861 grad(E)=0.164 E(BOND)=27.245 E(ANGL)=19.979 | | E(DIHE)=8.476 E(IMPR)=9.653 E(VDW )=60.851 E(ELEC)=77.778 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11039.667 E(kin)=3400.357 temperature=226.791 | | Etotal =-14440.023 grad(E)=23.471 E(BOND)=1356.211 E(ANGL)=1021.523 | | E(DIHE)=2257.304 E(IMPR)=222.088 E(VDW )=1139.101 E(ELEC)=-20478.782 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=34.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.291 E(kin)=38.197 temperature=2.548 | | Etotal =99.815 grad(E)=0.300 E(BOND)=31.829 E(ANGL)=30.349 | | E(DIHE)=7.226 E(IMPR)=10.883 E(VDW )=66.981 E(ELEC)=123.855 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=3.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11332.197 E(kin)=3359.185 temperature=224.045 | | Etotal =-14691.382 grad(E)=23.193 E(BOND)=1333.810 E(ANGL)=1034.879 | | E(DIHE)=2263.527 E(IMPR)=222.473 E(VDW )=1181.551 E(ELEC)=-20768.646 | | E(HARM)=0.000 E(CDIH)=7.591 E(NCS )=0.000 E(NOE )=33.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11240.076 E(kin)=3396.643 temperature=226.543 | | Etotal =-14636.719 grad(E)=23.126 E(BOND)=1343.320 E(ANGL)=995.988 | | E(DIHE)=2257.015 E(IMPR)=217.769 E(VDW )=1218.106 E(ELEC)=-20709.973 | | E(HARM)=0.000 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=31.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.187 E(kin)=26.432 temperature=1.763 | | Etotal =59.857 grad(E)=0.285 E(BOND)=25.335 E(ANGL)=22.470 | | E(DIHE)=5.338 E(IMPR)=8.629 E(VDW )=27.192 E(ELEC)=40.916 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=2.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11106.470 E(kin)=3399.119 temperature=226.708 | | Etotal =-14505.589 grad(E)=23.356 E(BOND)=1351.914 E(ANGL)=1013.011 | | E(DIHE)=2257.207 E(IMPR)=220.648 E(VDW )=1165.436 E(ELEC)=-20555.846 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=33.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.105 E(kin)=34.765 temperature=2.319 | | Etotal =128.195 grad(E)=0.337 E(BOND)=30.434 E(ANGL)=30.450 | | E(DIHE)=6.658 E(IMPR)=10.389 E(VDW )=68.004 E(ELEC)=150.540 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=3.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11317.570 E(kin)=3379.473 temperature=225.398 | | Etotal =-14697.044 grad(E)=23.063 E(BOND)=1338.385 E(ANGL)=997.660 | | E(DIHE)=2270.849 E(IMPR)=217.229 E(VDW )=1243.271 E(ELEC)=-20798.846 | | E(HARM)=0.000 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=24.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11345.355 E(kin)=3371.791 temperature=224.886 | | Etotal =-14717.145 grad(E)=22.923 E(BOND)=1331.657 E(ANGL)=985.839 | | E(DIHE)=2264.594 E(IMPR)=212.784 E(VDW )=1213.232 E(ELEC)=-20763.864 | | E(HARM)=0.000 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=30.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.853 E(kin)=21.718 temperature=1.449 | | Etotal =26.539 grad(E)=0.250 E(BOND)=28.548 E(ANGL)=25.458 | | E(DIHE)=8.268 E(IMPR)=6.539 E(VDW )=31.270 E(ELEC)=33.794 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=4.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11166.191 E(kin)=3392.287 temperature=226.253 | | Etotal =-14558.478 grad(E)=23.248 E(BOND)=1346.850 E(ANGL)=1006.218 | | E(DIHE)=2259.054 E(IMPR)=218.682 E(VDW )=1177.385 E(ELEC)=-20607.850 | | E(HARM)=0.000 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=32.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.252 E(kin)=34.124 temperature=2.276 | | Etotal =144.545 grad(E)=0.369 E(BOND)=31.231 E(ANGL)=31.558 | | E(DIHE)=7.783 E(IMPR)=10.160 E(VDW )=64.352 E(ELEC)=159.360 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=3.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00381 0.02644 -0.01070 ang. mom. [amu A/ps] : 132302.38504 29866.36710 -97514.91022 kin. ener. [Kcal/mol] : 0.24888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11721.113 E(kin)=2941.478 temperature=196.185 | | Etotal =-14662.590 grad(E)=23.180 E(BOND)=1321.683 E(ANGL)=1032.579 | | E(DIHE)=2270.849 E(IMPR)=233.466 E(VDW )=1243.271 E(ELEC)=-20798.846 | | E(HARM)=0.000 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=24.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12080.826 E(kin)=3029.878 temperature=202.081 | | Etotal =-15110.705 grad(E)=21.898 E(BOND)=1286.777 E(ANGL)=907.778 | | E(DIHE)=2261.799 E(IMPR)=202.860 E(VDW )=1275.513 E(ELEC)=-21083.572 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=32.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11925.027 E(kin)=3043.745 temperature=203.006 | | Etotal =-14968.772 grad(E)=22.393 E(BOND)=1286.984 E(ANGL)=933.732 | | E(DIHE)=2266.761 E(IMPR)=201.503 E(VDW )=1224.818 E(ELEC)=-20922.067 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=31.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.685 E(kin)=34.272 temperature=2.286 | | Etotal =124.855 grad(E)=0.287 E(BOND)=37.383 E(ANGL)=31.847 | | E(DIHE)=3.649 E(IMPR)=9.736 E(VDW )=19.756 E(ELEC)=77.705 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=3.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12167.109 E(kin)=2997.262 temperature=199.906 | | Etotal =-15164.371 grad(E)=21.954 E(BOND)=1317.437 E(ANGL)=908.751 | | E(DIHE)=2265.345 E(IMPR)=192.147 E(VDW )=1332.734 E(ELEC)=-21216.509 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=26.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12133.279 E(kin)=3008.791 temperature=200.675 | | Etotal =-15142.070 grad(E)=22.025 E(BOND)=1273.737 E(ANGL)=905.043 | | E(DIHE)=2259.064 E(IMPR)=194.647 E(VDW )=1316.729 E(ELEC)=-21130.435 | | E(HARM)=0.000 E(CDIH)=8.278 E(NCS )=0.000 E(NOE )=30.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.331 E(kin)=16.798 temperature=1.120 | | Etotal =24.033 grad(E)=0.120 E(BOND)=25.160 E(ANGL)=17.420 | | E(DIHE)=7.724 E(IMPR)=5.661 E(VDW )=12.580 E(ELEC)=33.902 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=3.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12029.153 E(kin)=3026.268 temperature=201.841 | | Etotal =-15055.421 grad(E)=22.209 E(BOND)=1280.360 E(ANGL)=919.387 | | E(DIHE)=2262.912 E(IMPR)=198.075 E(VDW )=1270.774 E(ELEC)=-21026.251 | | E(HARM)=0.000 E(CDIH)=8.017 E(NCS )=0.000 E(NOE )=31.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.128 E(kin)=32.153 temperature=2.145 | | Etotal =124.865 grad(E)=0.287 E(BOND)=32.544 E(ANGL)=29.404 | | E(DIHE)=7.162 E(IMPR)=8.670 E(VDW )=48.849 E(ELEC)=120.200 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=3.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12254.123 E(kin)=2995.638 temperature=199.798 | | Etotal =-15249.761 grad(E)=22.012 E(BOND)=1269.698 E(ANGL)=914.084 | | E(DIHE)=2252.218 E(IMPR)=205.531 E(VDW )=1355.374 E(ELEC)=-21286.292 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=33.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12208.919 E(kin)=3009.713 temperature=200.736 | | Etotal =-15218.632 grad(E)=21.861 E(BOND)=1266.477 E(ANGL)=896.407 | | E(DIHE)=2262.215 E(IMPR)=193.472 E(VDW )=1350.794 E(ELEC)=-21229.065 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=34.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.421 E(kin)=14.022 temperature=0.935 | | Etotal =29.682 grad(E)=0.135 E(BOND)=22.954 E(ANGL)=14.131 | | E(DIHE)=5.213 E(IMPR)=8.449 E(VDW )=10.311 E(ELEC)=27.717 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=2.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12089.075 E(kin)=3020.750 temperature=201.473 | | Etotal =-15109.825 grad(E)=22.093 E(BOND)=1275.732 E(ANGL)=911.727 | | E(DIHE)=2262.680 E(IMPR)=196.541 E(VDW )=1297.447 E(ELEC)=-21093.856 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=32.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.847 E(kin)=28.560 temperature=1.905 | | Etotal =128.869 grad(E)=0.296 E(BOND)=30.406 E(ANGL)=27.574 | | E(DIHE)=6.585 E(IMPR)=8.866 E(VDW )=55.219 E(ELEC)=137.945 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12267.419 E(kin)=2973.957 temperature=198.352 | | Etotal =-15241.376 grad(E)=21.759 E(BOND)=1289.604 E(ANGL)=919.086 | | E(DIHE)=2248.939 E(IMPR)=200.376 E(VDW )=1406.775 E(ELEC)=-21344.619 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=29.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12261.481 E(kin)=2999.264 temperature=200.040 | | Etotal =-15260.745 grad(E)=21.786 E(BOND)=1260.499 E(ANGL)=915.034 | | E(DIHE)=2255.760 E(IMPR)=194.545 E(VDW )=1393.209 E(ELEC)=-21319.504 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=31.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.322 E(kin)=14.504 temperature=0.967 | | Etotal =16.494 grad(E)=0.110 E(BOND)=19.168 E(ANGL)=18.598 | | E(DIHE)=4.653 E(IMPR)=8.082 E(VDW )=27.459 E(ELEC)=37.554 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=2.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12132.176 E(kin)=3015.378 temperature=201.114 | | Etotal =-15147.555 grad(E)=22.016 E(BOND)=1271.924 E(ANGL)=912.554 | | E(DIHE)=2260.950 E(IMPR)=196.042 E(VDW )=1321.388 E(ELEC)=-21150.268 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=32.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.323 E(kin)=27.403 temperature=1.828 | | Etotal =129.592 grad(E)=0.294 E(BOND)=28.788 E(ANGL)=25.666 | | E(DIHE)=6.849 E(IMPR)=8.720 E(VDW )=64.767 E(ELEC)=155.471 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.01435 -0.01462 0.01933 ang. mom. [amu A/ps] : 142573.67646 169964.28866-108513.29455 kin. ener. [Kcal/mol] : 0.23849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12578.494 E(kin)=2637.933 temperature=175.940 | | Etotal =-15216.427 grad(E)=21.832 E(BOND)=1272.556 E(ANGL)=952.858 | | E(DIHE)=2248.939 E(IMPR)=208.601 E(VDW )=1406.775 E(ELEC)=-21344.619 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=29.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13024.086 E(kin)=2654.247 temperature=177.028 | | Etotal =-15678.334 grad(E)=20.961 E(BOND)=1242.029 E(ANGL)=853.945 | | E(DIHE)=2248.975 E(IMPR)=180.319 E(VDW )=1367.475 E(ELEC)=-21617.513 | | E(HARM)=0.000 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=35.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12857.076 E(kin)=2678.999 temperature=178.679 | | Etotal =-15536.076 grad(E)=21.142 E(BOND)=1217.215 E(ANGL)=865.048 | | E(DIHE)=2256.599 E(IMPR)=192.191 E(VDW )=1340.094 E(ELEC)=-21449.307 | | E(HARM)=0.000 E(CDIH)=9.675 E(NCS )=0.000 E(NOE )=32.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.992 E(kin)=32.824 temperature=2.189 | | Etotal =126.259 grad(E)=0.312 E(BOND)=31.196 E(ANGL)=24.563 | | E(DIHE)=4.359 E(IMPR)=7.267 E(VDW )=33.863 E(ELEC)=88.915 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=3.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13081.621 E(kin)=2611.870 temperature=174.202 | | Etotal =-15693.491 grad(E)=20.879 E(BOND)=1235.574 E(ANGL)=839.371 | | E(DIHE)=2261.319 E(IMPR)=177.009 E(VDW )=1427.958 E(ELEC)=-21666.149 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=22.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13058.994 E(kin)=2630.059 temperature=175.415 | | Etotal =-15689.053 grad(E)=20.728 E(BOND)=1201.104 E(ANGL)=828.193 | | E(DIHE)=2258.702 E(IMPR)=179.639 E(VDW )=1412.126 E(ELEC)=-21608.013 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=31.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.273 E(kin)=19.236 temperature=1.283 | | Etotal =22.952 grad(E)=0.252 E(BOND)=26.171 E(ANGL)=13.974 | | E(DIHE)=4.025 E(IMPR)=6.374 E(VDW )=32.240 E(ELEC)=50.934 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=4.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12958.035 E(kin)=2654.529 temperature=177.047 | | Etotal =-15612.564 grad(E)=20.935 E(BOND)=1209.159 E(ANGL)=846.621 | | E(DIHE)=2257.650 E(IMPR)=185.915 E(VDW )=1376.110 E(ELEC)=-21528.660 | | E(HARM)=0.000 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=31.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.251 E(kin)=36.366 temperature=2.425 | | Etotal =118.678 grad(E)=0.351 E(BOND)=29.899 E(ANGL)=27.183 | | E(DIHE)=4.325 E(IMPR)=9.280 E(VDW )=48.890 E(ELEC)=107.457 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=3.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13113.932 E(kin)=2639.350 temperature=176.035 | | Etotal =-15753.282 grad(E)=20.350 E(BOND)=1184.822 E(ANGL)=814.716 | | E(DIHE)=2246.422 E(IMPR)=184.362 E(VDW )=1420.510 E(ELEC)=-21642.562 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=31.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13087.482 E(kin)=2627.995 temperature=175.277 | | Etotal =-15715.477 grad(E)=20.666 E(BOND)=1199.616 E(ANGL)=821.257 | | E(DIHE)=2251.464 E(IMPR)=180.509 E(VDW )=1406.567 E(ELEC)=-21616.137 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=32.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.897 E(kin)=18.583 temperature=1.239 | | Etotal =27.360 grad(E)=0.254 E(BOND)=25.674 E(ANGL)=16.535 | | E(DIHE)=6.182 E(IMPR)=5.546 E(VDW )=9.813 E(ELEC)=30.567 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=3.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13001.184 E(kin)=2645.684 temperature=176.457 | | Etotal =-15646.868 grad(E)=20.845 E(BOND)=1205.978 E(ANGL)=838.166 | | E(DIHE)=2255.588 E(IMPR)=184.113 E(VDW )=1386.262 E(ELEC)=-21557.819 | | E(HARM)=0.000 E(CDIH)=8.955 E(NCS )=0.000 E(NOE )=31.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.775 E(kin)=33.959 temperature=2.265 | | Etotal =109.512 grad(E)=0.346 E(BOND)=28.912 E(ANGL)=26.957 | | E(DIHE)=5.806 E(IMPR)=8.611 E(VDW )=42.798 E(ELEC)=98.539 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13155.467 E(kin)=2637.895 temperature=175.938 | | Etotal =-15793.362 grad(E)=20.300 E(BOND)=1163.681 E(ANGL)=816.726 | | E(DIHE)=2247.012 E(IMPR)=182.019 E(VDW )=1459.039 E(ELEC)=-21695.779 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=27.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13109.636 E(kin)=2628.859 temperature=175.335 | | Etotal =-15738.496 grad(E)=20.634 E(BOND)=1203.985 E(ANGL)=821.570 | | E(DIHE)=2251.994 E(IMPR)=178.929 E(VDW )=1455.276 E(ELEC)=-21687.665 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=29.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.815 E(kin)=24.774 temperature=1.652 | | Etotal =40.178 grad(E)=0.266 E(BOND)=20.793 E(ANGL)=15.005 | | E(DIHE)=3.719 E(IMPR)=6.277 E(VDW )=10.184 E(ELEC)=40.042 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=2.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13028.297 E(kin)=2641.478 temperature=176.177 | | Etotal =-15669.775 grad(E)=20.792 E(BOND)=1205.480 E(ANGL)=834.017 | | E(DIHE)=2254.690 E(IMPR)=182.817 E(VDW )=1403.516 E(ELEC)=-21590.281 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=31.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.836 E(kin)=32.733 temperature=2.183 | | Etotal =104.749 grad(E)=0.341 E(BOND)=27.125 E(ANGL)=25.553 | | E(DIHE)=5.583 E(IMPR)=8.397 E(VDW )=47.883 E(ELEC)=104.137 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=3.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.01892 -0.01143 0.02085 ang. mom. [amu A/ps] : 142890.16771 17273.76157 -61489.76951 kin. ener. [Kcal/mol] : 0.27749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13479.455 E(kin)=2282.687 temperature=152.247 | | Etotal =-15762.142 grad(E)=20.462 E(BOND)=1155.863 E(ANGL)=848.017 | | E(DIHE)=2247.012 E(IMPR)=189.766 E(VDW )=1459.039 E(ELEC)=-21695.779 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=27.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13899.584 E(kin)=2290.505 temperature=152.768 | | Etotal =-16190.090 grad(E)=19.043 E(BOND)=1143.984 E(ANGL)=752.534 | | E(DIHE)=2249.732 E(IMPR)=165.691 E(VDW )=1406.023 E(ELEC)=-21945.809 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=29.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13733.449 E(kin)=2300.420 temperature=153.429 | | Etotal =-16033.869 grad(E)=19.620 E(BOND)=1145.061 E(ANGL)=762.993 | | E(DIHE)=2254.260 E(IMPR)=174.608 E(VDW )=1393.429 E(ELEC)=-21802.505 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=30.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.943 E(kin)=24.722 temperature=1.649 | | Etotal =108.734 grad(E)=0.335 E(BOND)=37.492 E(ANGL)=19.985 | | E(DIHE)=4.270 E(IMPR)=7.531 E(VDW )=24.590 E(ELEC)=65.258 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=2.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13974.398 E(kin)=2273.259 temperature=151.618 | | Etotal =-16247.657 grad(E)=18.988 E(BOND)=1165.629 E(ANGL)=721.915 | | E(DIHE)=2248.536 E(IMPR)=154.543 E(VDW )=1557.073 E(ELEC)=-22137.385 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=36.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13942.938 E(kin)=2257.561 temperature=150.571 | | Etotal =-16200.499 grad(E)=19.178 E(BOND)=1128.449 E(ANGL)=732.064 | | E(DIHE)=2250.588 E(IMPR)=165.819 E(VDW )=1499.052 E(ELEC)=-22013.600 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=30.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.052 E(kin)=17.751 temperature=1.184 | | Etotal =21.152 grad(E)=0.155 E(BOND)=32.698 E(ANGL)=16.650 | | E(DIHE)=4.094 E(IMPR)=7.436 E(VDW )=42.390 E(ELEC)=48.082 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13838.193 E(kin)=2278.991 temperature=152.000 | | Etotal =-16117.184 grad(E)=19.399 E(BOND)=1136.755 E(ANGL)=747.528 | | E(DIHE)=2252.424 E(IMPR)=170.214 E(VDW )=1446.240 E(ELEC)=-21908.053 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=30.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.897 E(kin)=30.370 temperature=2.026 | | Etotal =114.353 grad(E)=0.342 E(BOND)=36.144 E(ANGL)=24.031 | | E(DIHE)=4.568 E(IMPR)=8.679 E(VDW )=63.165 E(ELEC)=120.106 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13994.753 E(kin)=2261.744 temperature=150.850 | | Etotal =-16256.497 grad(E)=19.286 E(BOND)=1148.714 E(ANGL)=737.732 | | E(DIHE)=2266.230 E(IMPR)=162.016 E(VDW )=1562.250 E(ELEC)=-22166.707 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=26.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13998.871 E(kin)=2251.798 temperature=150.186 | | Etotal =-16250.669 grad(E)=19.112 E(BOND)=1124.967 E(ANGL)=723.945 | | E(DIHE)=2258.915 E(IMPR)=161.530 E(VDW )=1563.685 E(ELEC)=-22122.001 | | E(HARM)=0.000 E(CDIH)=7.078 E(NCS )=0.000 E(NOE )=31.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.891 E(kin)=15.378 temperature=1.026 | | Etotal =14.390 grad(E)=0.172 E(BOND)=33.919 E(ANGL)=13.418 | | E(DIHE)=4.765 E(IMPR)=5.588 E(VDW )=7.654 E(ELEC)=31.062 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=2.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13891.752 E(kin)=2269.926 temperature=151.395 | | Etotal =-16161.679 grad(E)=19.303 E(BOND)=1132.826 E(ANGL)=739.667 | | E(DIHE)=2254.587 E(IMPR)=167.319 E(VDW )=1485.389 E(ELEC)=-21979.369 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=30.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.775 E(kin)=29.292 temperature=1.954 | | Etotal =112.900 grad(E)=0.326 E(BOND)=35.851 E(ANGL)=23.845 | | E(DIHE)=5.553 E(IMPR)=8.796 E(VDW )=75.793 E(ELEC)=141.812 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14002.831 E(kin)=2251.601 temperature=150.173 | | Etotal =-16254.432 grad(E)=19.117 E(BOND)=1143.699 E(ANGL)=737.201 | | E(DIHE)=2250.445 E(IMPR)=170.362 E(VDW )=1543.955 E(ELEC)=-22135.002 | | E(HARM)=0.000 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=27.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14015.814 E(kin)=2249.398 temperature=150.026 | | Etotal =-16265.212 grad(E)=19.091 E(BOND)=1119.521 E(ANGL)=727.256 | | E(DIHE)=2258.126 E(IMPR)=170.565 E(VDW )=1532.563 E(ELEC)=-22112.457 | | E(HARM)=0.000 E(CDIH)=8.743 E(NCS )=0.000 E(NOE )=30.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.603 E(kin)=17.490 temperature=1.167 | | Etotal =20.459 grad(E)=0.136 E(BOND)=35.348 E(ANGL)=12.804 | | E(DIHE)=4.560 E(IMPR)=4.874 E(VDW )=23.766 E(ELEC)=43.645 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=2.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13922.768 E(kin)=2264.794 temperature=151.053 | | Etotal =-16187.562 grad(E)=19.250 E(BOND)=1129.500 E(ANGL)=736.565 | | E(DIHE)=2255.472 E(IMPR)=168.131 E(VDW )=1497.182 E(ELEC)=-22012.641 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=30.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.454 E(kin)=28.267 temperature=1.885 | | Etotal =108.048 grad(E)=0.304 E(BOND)=36.188 E(ANGL)=22.278 | | E(DIHE)=5.539 E(IMPR)=8.121 E(VDW )=69.763 E(ELEC)=137.405 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : -0.00989 -0.00818 0.00210 ang. mom. [amu A/ps] : 27535.17322 55076.00708 -16909.53768 kin. ener. [Kcal/mol] : 0.05082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14368.566 E(kin)=1852.756 temperature=123.572 | | Etotal =-16221.322 grad(E)=19.302 E(BOND)=1143.699 E(ANGL)=765.879 | | E(DIHE)=2250.445 E(IMPR)=174.794 E(VDW )=1543.955 E(ELEC)=-22135.002 | | E(HARM)=0.000 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=27.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14766.534 E(kin)=1894.208 temperature=126.337 | | Etotal =-16660.742 grad(E)=17.648 E(BOND)=1075.362 E(ANGL)=661.156 | | E(DIHE)=2269.796 E(IMPR)=153.031 E(VDW )=1579.143 E(ELEC)=-22431.283 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=24.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14604.216 E(kin)=1923.226 temperature=128.272 | | Etotal =-16527.442 grad(E)=18.046 E(BOND)=1061.977 E(ANGL)=682.744 | | E(DIHE)=2256.035 E(IMPR)=159.927 E(VDW )=1552.844 E(ELEC)=-22278.662 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=29.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.190 E(kin)=25.185 temperature=1.680 | | Etotal =114.045 grad(E)=0.344 E(BOND)=35.077 E(ANGL)=25.005 | | E(DIHE)=5.225 E(IMPR)=6.910 E(VDW )=12.203 E(ELEC)=92.438 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14843.726 E(kin)=1871.170 temperature=124.800 | | Etotal =-16714.896 grad(E)=17.541 E(BOND)=1090.394 E(ANGL)=645.532 | | E(DIHE)=2250.460 E(IMPR)=155.706 E(VDW )=1602.735 E(ELEC)=-22500.973 | | E(HARM)=0.000 E(CDIH)=7.763 E(NCS )=0.000 E(NOE )=33.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14804.571 E(kin)=1882.883 temperature=125.581 | | Etotal =-16687.454 grad(E)=17.602 E(BOND)=1042.232 E(ANGL)=651.986 | | E(DIHE)=2259.099 E(IMPR)=149.106 E(VDW )=1589.052 E(ELEC)=-22416.520 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=31.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.370 E(kin)=10.589 temperature=0.706 | | Etotal =28.455 grad(E)=0.114 E(BOND)=34.360 E(ANGL)=10.781 | | E(DIHE)=4.424 E(IMPR)=5.062 E(VDW )=11.329 E(ELEC)=43.600 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=3.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14704.394 E(kin)=1903.055 temperature=126.927 | | Etotal =-16607.448 grad(E)=17.824 E(BOND)=1052.104 E(ANGL)=667.365 | | E(DIHE)=2257.567 E(IMPR)=154.517 E(VDW )=1570.948 E(ELEC)=-22347.591 | | E(HARM)=0.000 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=30.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.380 E(kin)=27.930 temperature=1.863 | | Etotal =115.364 grad(E)=0.339 E(BOND)=36.097 E(ANGL)=24.643 | | E(DIHE)=5.077 E(IMPR)=8.122 E(VDW )=21.596 E(ELEC)=99.870 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=3.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14841.197 E(kin)=1872.455 temperature=124.886 | | Etotal =-16713.652 grad(E)=17.649 E(BOND)=1070.863 E(ANGL)=647.759 | | E(DIHE)=2251.193 E(IMPR)=155.330 E(VDW )=1532.480 E(ELEC)=-22408.324 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=32.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14831.839 E(kin)=1874.063 temperature=124.993 | | Etotal =-16705.902 grad(E)=17.522 E(BOND)=1030.645 E(ANGL)=648.310 | | E(DIHE)=2251.738 E(IMPR)=150.966 E(VDW )=1563.305 E(ELEC)=-22388.518 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=30.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.786 E(kin)=12.522 temperature=0.835 | | Etotal =16.374 grad(E)=0.142 E(BOND)=35.001 E(ANGL)=8.596 | | E(DIHE)=2.693 E(IMPR)=4.381 E(VDW )=27.214 E(ELEC)=36.965 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=2.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14746.875 E(kin)=1893.391 temperature=126.282 | | Etotal =-16640.266 grad(E)=17.723 E(BOND)=1044.951 E(ANGL)=661.013 | | E(DIHE)=2255.624 E(IMPR)=153.333 E(VDW )=1568.400 E(ELEC)=-22361.233 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=30.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.710 E(kin)=27.552 temperature=1.838 | | Etotal =105.432 grad(E)=0.322 E(BOND)=37.140 E(ANGL)=22.587 | | E(DIHE)=5.211 E(IMPR)=7.292 E(VDW )=23.891 E(ELEC)=86.470 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14818.501 E(kin)=1866.369 temperature=124.480 | | Etotal =-16684.871 grad(E)=17.775 E(BOND)=1074.142 E(ANGL)=652.745 | | E(DIHE)=2245.683 E(IMPR)=147.665 E(VDW )=1571.150 E(ELEC)=-22414.820 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=34.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14836.787 E(kin)=1871.568 temperature=124.826 | | Etotal =-16708.355 grad(E)=17.497 E(BOND)=1034.224 E(ANGL)=653.539 | | E(DIHE)=2249.784 E(IMPR)=145.772 E(VDW )=1551.687 E(ELEC)=-22380.155 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=30.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.206 E(kin)=10.966 temperature=0.731 | | Etotal =14.884 grad(E)=0.138 E(BOND)=30.878 E(ANGL)=9.401 | | E(DIHE)=3.233 E(IMPR)=5.827 E(VDW )=18.893 E(ELEC)=29.463 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=2.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14769.353 E(kin)=1887.935 temperature=125.918 | | Etotal =-16657.288 grad(E)=17.667 E(BOND)=1042.270 E(ANGL)=659.145 | | E(DIHE)=2254.164 E(IMPR)=151.443 E(VDW )=1564.222 E(ELEC)=-22365.964 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=30.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.527 E(kin)=26.243 temperature=1.750 | | Etotal =96.237 grad(E)=0.304 E(BOND)=35.978 E(ANGL)=20.376 | | E(DIHE)=5.420 E(IMPR)=7.687 E(VDW )=23.868 E(ELEC)=76.759 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : -0.01159 -0.01468 0.00731 ang. mom. [amu A/ps] : 103897.76348 38832.40893 -1232.21733 kin. ener. [Kcal/mol] : 0.12116 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15190.467 E(kin)=1471.285 temperature=98.129 | | Etotal =-16661.752 grad(E)=17.883 E(BOND)=1074.142 E(ANGL)=675.864 | | E(DIHE)=2245.683 E(IMPR)=147.665 E(VDW )=1571.150 E(ELEC)=-22414.820 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=34.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15564.534 E(kin)=1529.128 temperature=101.987 | | Etotal =-17093.662 grad(E)=16.129 E(BOND)=992.634 E(ANGL)=590.214 | | E(DIHE)=2240.774 E(IMPR)=142.116 E(VDW )=1533.155 E(ELEC)=-22626.150 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=26.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15408.602 E(kin)=1545.825 temperature=103.101 | | Etotal =-16954.427 grad(E)=16.528 E(BOND)=974.516 E(ANGL)=606.130 | | E(DIHE)=2243.861 E(IMPR)=142.288 E(VDW )=1551.301 E(ELEC)=-22506.274 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=27.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.206 E(kin)=21.920 temperature=1.462 | | Etotal =102.778 grad(E)=0.384 E(BOND)=29.402 E(ANGL)=24.821 | | E(DIHE)=2.932 E(IMPR)=6.456 E(VDW )=7.922 E(ELEC)=67.361 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=2.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15663.473 E(kin)=1507.553 temperature=100.548 | | Etotal =-17171.026 grad(E)=15.734 E(BOND)=996.289 E(ANGL)=574.296 | | E(DIHE)=2240.689 E(IMPR)=144.803 E(VDW )=1688.126 E(ELEC)=-22847.391 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=26.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15629.656 E(kin)=1510.547 temperature=100.748 | | Etotal =-17140.203 grad(E)=15.972 E(BOND)=958.416 E(ANGL)=570.814 | | E(DIHE)=2243.477 E(IMPR)=140.978 E(VDW )=1620.312 E(ELEC)=-22709.652 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=29.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.091 E(kin)=12.663 temperature=0.845 | | Etotal =23.693 grad(E)=0.155 E(BOND)=30.140 E(ANGL)=8.256 | | E(DIHE)=3.418 E(IMPR)=5.839 E(VDW )=51.763 E(ELEC)=81.463 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=1.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15519.129 E(kin)=1528.186 temperature=101.924 | | Etotal =-17047.315 grad(E)=16.250 E(BOND)=966.466 E(ANGL)=588.472 | | E(DIHE)=2243.669 E(IMPR)=141.633 E(VDW )=1585.806 E(ELEC)=-22607.963 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=28.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.634 E(kin)=25.131 temperature=1.676 | | Etotal =119.124 grad(E)=0.404 E(BOND)=30.842 E(ANGL)=25.572 | | E(DIHE)=3.190 E(IMPR)=6.190 E(VDW )=50.614 E(ELEC)=126.204 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15677.360 E(kin)=1499.519 temperature=100.012 | | Etotal =-17176.879 grad(E)=15.831 E(BOND)=990.967 E(ANGL)=563.220 | | E(DIHE)=2248.796 E(IMPR)=141.010 E(VDW )=1665.406 E(ELEC)=-22818.689 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=25.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15675.318 E(kin)=1501.077 temperature=100.116 | | Etotal =-17176.395 grad(E)=15.846 E(BOND)=955.901 E(ANGL)=574.856 | | E(DIHE)=2245.427 E(IMPR)=137.664 E(VDW )=1686.002 E(ELEC)=-22812.668 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=29.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.212 E(kin)=7.436 temperature=0.496 | | Etotal =8.271 grad(E)=0.091 E(BOND)=29.142 E(ANGL)=8.398 | | E(DIHE)=2.758 E(IMPR)=4.602 E(VDW )=15.753 E(ELEC)=30.154 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=4.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15571.192 E(kin)=1519.150 temperature=101.322 | | Etotal =-17090.341 grad(E)=16.116 E(BOND)=962.944 E(ANGL)=583.933 | | E(DIHE)=2244.255 E(IMPR)=140.310 E(VDW )=1619.205 E(ELEC)=-22676.198 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=28.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.081 E(kin)=24.552 temperature=1.637 | | Etotal =114.829 grad(E)=0.384 E(BOND)=30.693 E(ANGL)=22.375 | | E(DIHE)=3.163 E(IMPR)=6.008 E(VDW )=63.415 E(ELEC)=142.244 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=3.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15636.648 E(kin)=1490.686 temperature=99.423 | | Etotal =-17127.334 grad(E)=16.145 E(BOND)=976.983 E(ANGL)=585.913 | | E(DIHE)=2250.398 E(IMPR)=131.140 E(VDW )=1649.027 E(ELEC)=-22754.719 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=27.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15664.238 E(kin)=1494.354 temperature=99.668 | | Etotal =-17158.592 grad(E)=15.875 E(BOND)=956.357 E(ANGL)=575.588 | | E(DIHE)=2249.794 E(IMPR)=141.322 E(VDW )=1639.235 E(ELEC)=-22757.384 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=29.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.449 E(kin)=9.672 temperature=0.645 | | Etotal =17.232 grad(E)=0.113 E(BOND)=25.629 E(ANGL)=6.895 | | E(DIHE)=2.010 E(IMPR)=4.471 E(VDW )=31.868 E(ELEC)=46.382 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=1.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15594.453 E(kin)=1512.951 temperature=100.908 | | Etotal =-17107.404 grad(E)=16.055 E(BOND)=961.297 E(ANGL)=581.847 | | E(DIHE)=2245.640 E(IMPR)=140.563 E(VDW )=1624.213 E(ELEC)=-22696.494 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=28.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.884 E(kin)=24.305 temperature=1.621 | | Etotal =104.101 grad(E)=0.353 E(BOND)=29.646 E(ANGL)=20.011 | | E(DIHE)=3.777 E(IMPR)=5.680 E(VDW )=57.838 E(ELEC)=130.187 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=2.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : -0.00166 -0.00229 -0.00237 ang. mom. [amu A/ps] : 136.07304 -41826.59216 52832.20738 kin. ener. [Kcal/mol] : 0.00408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15999.516 E(kin)=1127.819 temperature=75.221 | | Etotal =-17127.334 grad(E)=16.145 E(BOND)=976.983 E(ANGL)=585.913 | | E(DIHE)=2250.398 E(IMPR)=131.140 E(VDW )=1649.027 E(ELEC)=-22754.719 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=27.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16434.174 E(kin)=1141.509 temperature=76.134 | | Etotal =-17575.683 grad(E)=13.886 E(BOND)=889.466 E(ANGL)=484.143 | | E(DIHE)=2244.552 E(IMPR)=120.351 E(VDW )=1637.601 E(ELEC)=-22984.721 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=24.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16269.475 E(kin)=1177.514 temperature=78.536 | | Etotal =-17446.989 grad(E)=14.277 E(BOND)=887.503 E(ANGL)=508.941 | | E(DIHE)=2245.930 E(IMPR)=124.786 E(VDW )=1619.096 E(ELEC)=-22868.248 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=27.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.784 E(kin)=27.888 temperature=1.860 | | Etotal =109.970 grad(E)=0.523 E(BOND)=21.165 E(ANGL)=23.744 | | E(DIHE)=2.027 E(IMPR)=4.150 E(VDW )=20.409 E(ELEC)=88.308 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=1.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16494.094 E(kin)=1136.675 temperature=75.812 | | Etotal =-17630.770 grad(E)=13.448 E(BOND)=882.433 E(ANGL)=473.544 | | E(DIHE)=2239.625 E(IMPR)=111.510 E(VDW )=1677.912 E(ELEC)=-23048.165 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=25.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16467.769 E(kin)=1131.328 temperature=75.455 | | Etotal =-17599.096 grad(E)=13.705 E(BOND)=867.331 E(ANGL)=486.341 | | E(DIHE)=2243.251 E(IMPR)=117.235 E(VDW )=1684.843 E(ELEC)=-23032.151 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=27.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.198 E(kin)=9.877 temperature=0.659 | | Etotal =17.814 grad(E)=0.225 E(BOND)=20.733 E(ANGL)=9.287 | | E(DIHE)=3.322 E(IMPR)=2.771 E(VDW )=20.162 E(ELEC)=34.686 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16368.622 E(kin)=1154.421 temperature=76.996 | | Etotal =-17523.043 grad(E)=13.991 E(BOND)=877.417 E(ANGL)=497.641 | | E(DIHE)=2244.590 E(IMPR)=121.010 E(VDW )=1651.969 E(ELEC)=-22950.200 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=27.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.007 E(kin)=31.160 temperature=2.078 | | Etotal =109.497 grad(E)=0.494 E(BOND)=23.251 E(ANGL)=21.277 | | E(DIHE)=3.060 E(IMPR)=5.168 E(VDW )=38.629 E(ELEC)=105.909 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=1.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16513.616 E(kin)=1122.852 temperature=74.890 | | Etotal =-17636.467 grad(E)=13.442 E(BOND)=876.408 E(ANGL)=472.245 | | E(DIHE)=2251.087 E(IMPR)=109.123 E(VDW )=1664.150 E(ELEC)=-23042.782 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=27.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16504.110 E(kin)=1126.627 temperature=75.142 | | Etotal =-17630.737 grad(E)=13.602 E(BOND)=863.606 E(ANGL)=476.279 | | E(DIHE)=2241.232 E(IMPR)=114.807 E(VDW )=1672.030 E(ELEC)=-23032.464 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=27.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.379 E(kin)=6.362 temperature=0.424 | | Etotal =7.778 grad(E)=0.090 E(BOND)=22.097 E(ANGL)=6.703 | | E(DIHE)=3.232 E(IMPR)=3.649 E(VDW )=7.880 E(ELEC)=21.900 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=1.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16413.785 E(kin)=1145.156 temperature=76.378 | | Etotal =-17558.941 grad(E)=13.861 E(BOND)=872.813 E(ANGL)=490.521 | | E(DIHE)=2243.471 E(IMPR)=118.943 E(VDW )=1658.656 E(ELEC)=-22977.621 | | E(HARM)=0.000 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=27.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.144 E(kin)=28.852 temperature=1.924 | | Etotal =102.910 grad(E)=0.446 E(BOND)=23.782 E(ANGL)=20.450 | | E(DIHE)=3.497 E(IMPR)=5.549 E(VDW )=33.240 E(ELEC)=95.612 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=1.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16463.074 E(kin)=1122.975 temperature=74.898 | | Etotal =-17586.049 grad(E)=13.687 E(BOND)=879.413 E(ANGL)=499.481 | | E(DIHE)=2238.858 E(IMPR)=116.177 E(VDW )=1667.743 E(ELEC)=-23021.127 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=28.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16481.649 E(kin)=1118.516 temperature=74.601 | | Etotal =-17600.165 grad(E)=13.658 E(BOND)=864.962 E(ANGL)=482.587 | | E(DIHE)=2245.428 E(IMPR)=116.668 E(VDW )=1659.554 E(ELEC)=-23000.994 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=26.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.010 E(kin)=6.688 temperature=0.446 | | Etotal =15.499 grad(E)=0.094 E(BOND)=19.293 E(ANGL)=12.497 | | E(DIHE)=4.674 E(IMPR)=3.609 E(VDW )=6.849 E(ELEC)=26.048 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=1.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16430.751 E(kin)=1138.496 temperature=75.933 | | Etotal =-17569.247 grad(E)=13.810 E(BOND)=870.850 E(ANGL)=488.537 | | E(DIHE)=2243.960 E(IMPR)=118.374 E(VDW )=1658.881 E(ELEC)=-22983.464 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=27.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.115 E(kin)=27.724 temperature=1.849 | | Etotal =91.223 grad(E)=0.399 E(BOND)=22.996 E(ANGL)=19.092 | | E(DIHE)=3.918 E(IMPR)=5.227 E(VDW )=28.992 E(ELEC)=84.429 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=1.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.01005 -0.02140 -0.01102 ang. mom. [amu A/ps] : -34613.28358 50909.21080 -10079.96370 kin. ener. [Kcal/mol] : 0.20450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16840.380 E(kin)=745.668 temperature=49.733 | | Etotal =-17586.049 grad(E)=13.687 E(BOND)=879.413 E(ANGL)=499.481 | | E(DIHE)=2238.858 E(IMPR)=116.177 E(VDW )=1667.743 E(ELEC)=-23021.127 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=28.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17245.569 E(kin)=774.443 temperature=51.652 | | Etotal =-18020.011 grad(E)=11.032 E(BOND)=795.495 E(ANGL)=397.481 | | E(DIHE)=2237.982 E(IMPR)=104.960 E(VDW )=1691.447 E(ELEC)=-23280.003 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=26.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17094.508 E(kin)=799.183 temperature=53.302 | | Etotal =-17893.691 grad(E)=11.686 E(BOND)=796.553 E(ANGL)=425.345 | | E(DIHE)=2239.576 E(IMPR)=104.244 E(VDW )=1656.390 E(ELEC)=-23146.882 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=26.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.212 E(kin)=27.670 temperature=1.845 | | Etotal =107.108 grad(E)=0.528 E(BOND)=19.632 E(ANGL)=21.383 | | E(DIHE)=1.718 E(IMPR)=4.257 E(VDW )=14.591 E(ELEC)=84.051 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=2.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17316.085 E(kin)=753.657 temperature=50.266 | | Etotal =-18069.742 grad(E)=10.780 E(BOND)=789.731 E(ANGL)=402.270 | | E(DIHE)=2235.546 E(IMPR)=98.941 E(VDW )=1816.584 E(ELEC)=-23441.341 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=22.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17288.004 E(kin)=757.776 temperature=50.541 | | Etotal =-18045.780 grad(E)=11.013 E(BOND)=781.802 E(ANGL)=404.923 | | E(DIHE)=2236.603 E(IMPR)=102.006 E(VDW )=1760.402 E(ELEC)=-23363.434 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=25.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.893 E(kin)=9.711 temperature=0.648 | | Etotal =18.543 grad(E)=0.220 E(BOND)=16.150 E(ANGL)=6.724 | | E(DIHE)=1.997 E(IMPR)=3.015 E(VDW )=38.348 E(ELEC)=57.247 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=1.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17191.256 E(kin)=778.480 temperature=51.922 | | Etotal =-17969.735 grad(E)=11.350 E(BOND)=789.177 E(ANGL)=415.134 | | E(DIHE)=2238.089 E(IMPR)=103.125 E(VDW )=1708.396 E(ELEC)=-23255.158 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=26.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.778 E(kin)=29.302 temperature=1.954 | | Etotal =108.124 grad(E)=0.526 E(BOND)=19.430 E(ANGL)=18.854 | | E(DIHE)=2.383 E(IMPR)=3.855 E(VDW )=59.551 E(ELEC)=129.979 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=1.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17302.062 E(kin)=763.286 temperature=50.908 | | Etotal =-18065.348 grad(E)=10.964 E(BOND)=781.747 E(ANGL)=398.940 | | E(DIHE)=2248.763 E(IMPR)=97.752 E(VDW )=1751.506 E(ELEC)=-23377.590 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=25.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17309.965 E(kin)=748.355 temperature=49.912 | | Etotal =-18058.320 grad(E)=10.940 E(BOND)=782.817 E(ANGL)=400.437 | | E(DIHE)=2240.302 E(IMPR)=101.401 E(VDW )=1792.387 E(ELEC)=-23408.804 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=26.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.417 E(kin)=7.200 temperature=0.480 | | Etotal =8.590 grad(E)=0.122 E(BOND)=13.666 E(ANGL)=5.691 | | E(DIHE)=4.010 E(IMPR)=2.599 E(VDW )=18.564 E(ELEC)=22.667 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=1.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17230.826 E(kin)=768.438 temperature=51.252 | | Etotal =-17999.264 grad(E)=11.213 E(BOND)=787.057 E(ANGL)=410.235 | | E(DIHE)=2238.827 E(IMPR)=102.550 E(VDW )=1736.393 E(ELEC)=-23306.373 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=26.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.044 E(kin)=28.131 temperature=1.876 | | Etotal =97.787 grad(E)=0.476 E(BOND)=17.970 E(ANGL)=17.198 | | E(DIHE)=3.199 E(IMPR)=3.580 E(VDW )=63.614 E(ELEC)=129.153 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=1.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17287.398 E(kin)=742.059 temperature=49.493 | | Etotal =-18029.457 grad(E)=11.252 E(BOND)=785.301 E(ANGL)=413.184 | | E(DIHE)=2234.590 E(IMPR)=106.871 E(VDW )=1751.950 E(ELEC)=-23350.865 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=23.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17300.602 E(kin)=747.660 temperature=49.866 | | Etotal =-18048.262 grad(E)=10.973 E(BOND)=782.706 E(ANGL)=405.728 | | E(DIHE)=2237.054 E(IMPR)=106.231 E(VDW )=1747.071 E(ELEC)=-23359.702 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=25.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.575 E(kin)=7.900 temperature=0.527 | | Etotal =12.170 grad(E)=0.173 E(BOND)=11.278 E(ANGL)=6.755 | | E(DIHE)=3.758 E(IMPR)=4.166 E(VDW )=3.394 E(ELEC)=13.590 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=1.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17248.270 E(kin)=763.244 temperature=50.905 | | Etotal =-18011.513 grad(E)=11.153 E(BOND)=785.969 E(ANGL)=409.108 | | E(DIHE)=2238.384 E(IMPR)=103.471 E(VDW )=1739.063 E(ELEC)=-23319.706 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=26.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.010 E(kin)=26.269 temperature=1.752 | | Etotal =87.515 grad(E)=0.434 E(BOND)=16.660 E(ANGL)=15.397 | | E(DIHE)=3.434 E(IMPR)=4.061 E(VDW )=55.311 E(ELEC)=114.410 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=1.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00780 -0.00516 -0.01112 ang. mom. [amu A/ps] : 5014.34212 3016.05130 27655.41092 kin. ener. [Kcal/mol] : 0.06343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17653.659 E(kin)=375.798 temperature=25.064 | | Etotal =-18029.457 grad(E)=11.252 E(BOND)=785.301 E(ANGL)=413.184 | | E(DIHE)=2234.590 E(IMPR)=106.871 E(VDW )=1751.950 E(ELEC)=-23350.865 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=23.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18056.000 E(kin)=391.190 temperature=26.091 | | Etotal =-18447.190 grad(E)=7.872 E(BOND)=698.959 E(ANGL)=330.230 | | E(DIHE)=2236.484 E(IMPR)=84.985 E(VDW )=1789.392 E(ELEC)=-23618.935 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=25.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17907.422 E(kin)=424.016 temperature=28.280 | | Etotal =-18331.438 grad(E)=8.548 E(BOND)=708.399 E(ANGL)=342.416 | | E(DIHE)=2232.499 E(IMPR)=93.780 E(VDW )=1748.126 E(ELEC)=-23488.075 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=25.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.818 E(kin)=27.167 temperature=1.812 | | Etotal =100.810 grad(E)=0.745 E(BOND)=15.724 E(ANGL)=19.277 | | E(DIHE)=1.581 E(IMPR)=5.180 E(VDW )=16.857 E(ELEC)=78.815 | | E(HARM)=0.000 E(CDIH)=0.321 E(NCS )=0.000 E(NOE )=0.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18107.927 E(kin)=375.666 temperature=25.056 | | Etotal =-18483.593 grad(E)=7.433 E(BOND)=701.112 E(ANGL)=321.839 | | E(DIHE)=2232.879 E(IMPR)=88.626 E(VDW )=1881.776 E(ELEC)=-23738.685 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=23.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18088.943 E(kin)=380.665 temperature=25.389 | | Etotal =-18469.607 grad(E)=7.682 E(BOND)=695.363 E(ANGL)=322.014 | | E(DIHE)=2234.077 E(IMPR)=87.656 E(VDW )=1851.514 E(ELEC)=-23691.119 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=25.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.575 E(kin)=8.986 temperature=0.599 | | Etotal =13.899 grad(E)=0.301 E(BOND)=7.657 E(ANGL)=6.252 | | E(DIHE)=1.175 E(IMPR)=1.332 E(VDW )=26.497 E(ELEC)=35.817 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=0.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17998.182 E(kin)=402.340 temperature=26.835 | | Etotal =-18400.523 grad(E)=8.115 E(BOND)=701.881 E(ANGL)=332.215 | | E(DIHE)=2233.288 E(IMPR)=90.718 E(VDW )=1799.820 E(ELEC)=-23589.597 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=25.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.496 E(kin)=29.652 temperature=1.978 | | Etotal =99.753 grad(E)=0.715 E(BOND)=13.979 E(ANGL)=17.590 | | E(DIHE)=1.601 E(IMPR)=4.866 E(VDW )=56.262 E(ELEC)=118.550 | | E(HARM)=0.000 E(CDIH)=0.487 E(NCS )=0.000 E(NOE )=0.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18105.133 E(kin)=384.596 temperature=25.651 | | Etotal =-18489.729 grad(E)=7.446 E(BOND)=694.118 E(ANGL)=318.743 | | E(DIHE)=2234.373 E(IMPR)=87.428 E(VDW )=1832.856 E(ELEC)=-23686.042 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=23.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18107.997 E(kin)=374.809 temperature=24.998 | | Etotal =-18482.805 grad(E)=7.593 E(BOND)=695.002 E(ANGL)=322.527 | | E(DIHE)=2232.727 E(IMPR)=87.449 E(VDW )=1867.691 E(ELEC)=-23718.423 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=24.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.468 E(kin)=6.079 temperature=0.405 | | Etotal =6.570 grad(E)=0.201 E(BOND)=7.361 E(ANGL)=4.447 | | E(DIHE)=1.433 E(IMPR)=2.193 E(VDW )=13.546 E(ELEC)=18.085 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=1.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18034.787 E(kin)=393.163 temperature=26.222 | | Etotal =-18427.950 grad(E)=7.941 E(BOND)=699.588 E(ANGL)=328.986 | | E(DIHE)=2233.101 E(IMPR)=89.628 E(VDW )=1822.444 E(ELEC)=-23632.539 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=25.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.810 E(kin)=27.693 temperature=1.847 | | Etotal =90.292 grad(E)=0.644 E(BOND)=12.604 E(ANGL)=15.288 | | E(DIHE)=1.569 E(IMPR)=4.446 E(VDW )=56.525 E(ELEC)=114.745 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=1.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18080.200 E(kin)=364.121 temperature=24.285 | | Etotal =-18444.321 grad(E)=8.004 E(BOND)=702.675 E(ANGL)=334.220 | | E(DIHE)=2233.395 E(IMPR)=87.925 E(VDW )=1797.229 E(ELEC)=-23628.757 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18094.680 E(kin)=371.536 temperature=24.780 | | Etotal =-18466.217 grad(E)=7.660 E(BOND)=690.235 E(ANGL)=327.342 | | E(DIHE)=2234.621 E(IMPR)=86.965 E(VDW )=1808.929 E(ELEC)=-23643.270 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=23.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.534 E(kin)=4.666 temperature=0.311 | | Etotal =10.310 grad(E)=0.185 E(BOND)=5.838 E(ANGL)=4.304 | | E(DIHE)=1.237 E(IMPR)=1.500 E(VDW )=13.006 E(ELEC)=20.432 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=0.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18049.761 E(kin)=387.756 temperature=25.862 | | Etotal =-18437.517 grad(E)=7.871 E(BOND)=697.250 E(ANGL)=328.575 | | E(DIHE)=2233.481 E(IMPR)=88.962 E(VDW )=1819.065 E(ELEC)=-23635.222 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=24.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.844 E(kin)=25.852 temperature=1.724 | | Etotal =80.098 grad(E)=0.578 E(BOND)=12.003 E(ANGL)=13.432 | | E(DIHE)=1.632 E(IMPR)=4.088 E(VDW )=49.728 E(ELEC)=100.004 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=1.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.43989 6.62843 -22.56601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 15090 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18444.321 grad(E)=8.004 E(BOND)=702.675 E(ANGL)=334.220 | | E(DIHE)=2233.395 E(IMPR)=87.925 E(VDW )=1797.229 E(ELEC)=-23628.757 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18452.191 grad(E)=7.735 E(BOND)=698.860 E(ANGL)=330.603 | | E(DIHE)=2233.400 E(IMPR)=87.515 E(VDW )=1797.104 E(ELEC)=-23628.652 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=24.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18510.861 grad(E)=5.443 E(BOND)=669.360 E(ANGL)=304.546 | | E(DIHE)=2233.487 E(IMPR)=84.460 E(VDW )=1796.075 E(ELEC)=-23627.715 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18562.944 grad(E)=3.629 E(BOND)=635.237 E(ANGL)=288.251 | | E(DIHE)=2233.924 E(IMPR)=81.747 E(VDW )=1794.440 E(ELEC)=-23625.703 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=24.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18595.233 grad(E)=2.999 E(BOND)=614.828 E(ANGL)=280.584 | | E(DIHE)=2233.468 E(IMPR)=80.461 E(VDW )=1792.755 E(ELEC)=-23626.093 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=24.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-18599.019 grad(E)=4.081 E(BOND)=610.343 E(ANGL)=278.577 | | E(DIHE)=2233.311 E(IMPR)=84.324 E(VDW )=1792.046 E(ELEC)=-23626.279 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=23.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-18591.779 grad(E)=7.270 E(BOND)=612.296 E(ANGL)=276.969 | | E(DIHE)=2233.600 E(IMPR)=98.268 E(VDW )=1788.756 E(ELEC)=-23629.909 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=23.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-18615.417 grad(E)=2.440 E(BOND)=606.886 E(ANGL)=275.830 | | E(DIHE)=2233.405 E(IMPR)=77.514 E(VDW )=1790.436 E(ELEC)=-23627.929 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=23.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-18623.986 grad(E)=1.915 E(BOND)=603.966 E(ANGL)=274.023 | | E(DIHE)=2233.513 E(IMPR)=76.291 E(VDW )=1789.376 E(ELEC)=-23629.440 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=23.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-18626.309 grad(E)=2.877 E(BOND)=602.530 E(ANGL)=273.147 | | E(DIHE)=2233.641 E(IMPR)=78.411 E(VDW )=1788.503 E(ELEC)=-23630.737 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=23.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18639.196 grad(E)=2.252 E(BOND)=600.140 E(ANGL)=270.956 | | E(DIHE)=2233.661 E(IMPR)=76.156 E(VDW )=1786.273 E(ELEC)=-23634.446 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=23.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18639.642 grad(E)=2.681 E(BOND)=600.248 E(ANGL)=270.840 | | E(DIHE)=2233.676 E(IMPR)=77.007 E(VDW )=1785.808 E(ELEC)=-23635.273 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=23.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18653.056 grad(E)=2.137 E(BOND)=599.171 E(ANGL)=267.925 | | E(DIHE)=2233.322 E(IMPR)=76.428 E(VDW )=1783.115 E(ELEC)=-23640.775 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=23.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18653.402 grad(E)=2.488 E(BOND)=599.541 E(ANGL)=267.742 | | E(DIHE)=2233.270 E(IMPR)=77.472 E(VDW )=1782.655 E(ELEC)=-23641.805 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=23.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-18663.083 grad(E)=3.248 E(BOND)=600.845 E(ANGL)=265.844 | | E(DIHE)=2232.721 E(IMPR)=78.965 E(VDW )=1779.946 E(ELEC)=-23648.968 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=22.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18663.419 grad(E)=2.718 E(BOND)=600.244 E(ANGL)=265.910 | | E(DIHE)=2232.795 E(IMPR)=77.597 E(VDW )=1780.329 E(ELEC)=-23647.865 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=22.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18675.964 grad(E)=2.050 E(BOND)=601.139 E(ANGL)=264.003 | | E(DIHE)=2232.558 E(IMPR)=75.750 E(VDW )=1778.400 E(ELEC)=-23655.222 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=22.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18676.817 grad(E)=2.585 E(BOND)=602.182 E(ANGL)=263.860 | | E(DIHE)=2232.504 E(IMPR)=77.099 E(VDW )=1777.852 E(ELEC)=-23657.686 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=22.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-18692.517 grad(E)=1.737 E(BOND)=602.624 E(ANGL)=262.190 | | E(DIHE)=2232.585 E(IMPR)=75.579 E(VDW )=1776.342 E(ELEC)=-23669.079 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=22.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18694.026 grad(E)=2.216 E(BOND)=604.557 E(ANGL)=262.766 | | E(DIHE)=2232.674 E(IMPR)=76.625 E(VDW )=1775.936 E(ELEC)=-23673.839 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=22.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-18707.138 grad(E)=2.051 E(BOND)=606.426 E(ANGL)=261.072 | | E(DIHE)=2232.504 E(IMPR)=77.043 E(VDW )=1775.010 E(ELEC)=-23686.385 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=22.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-18707.156 grad(E)=2.127 E(BOND)=606.688 E(ANGL)=261.096 | | E(DIHE)=2232.501 E(IMPR)=77.229 E(VDW )=1774.994 E(ELEC)=-23686.858 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=22.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-18703.418 grad(E)=4.805 E(BOND)=611.679 E(ANGL)=261.465 | | E(DIHE)=2232.097 E(IMPR)=86.256 E(VDW )=1774.629 E(ELEC)=-23696.816 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=22.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-18712.393 grad(E)=1.697 E(BOND)=607.671 E(ANGL)=260.620 | | E(DIHE)=2232.304 E(IMPR)=76.270 E(VDW )=1774.715 E(ELEC)=-23691.180 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=22.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18717.205 grad(E)=1.259 E(BOND)=606.609 E(ANGL)=259.659 | | E(DIHE)=2232.222 E(IMPR)=75.635 E(VDW )=1774.593 E(ELEC)=-23693.128 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=22.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18718.380 grad(E)=1.814 E(BOND)=606.467 E(ANGL)=259.295 | | E(DIHE)=2232.180 E(IMPR)=76.574 E(VDW )=1774.557 E(ELEC)=-23694.672 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=22.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18725.101 grad(E)=1.903 E(BOND)=604.908 E(ANGL)=258.108 | | E(DIHE)=2232.321 E(IMPR)=75.940 E(VDW )=1774.784 E(ELEC)=-23698.524 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=22.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18725.204 grad(E)=2.155 E(BOND)=604.858 E(ANGL)=258.064 | | E(DIHE)=2232.345 E(IMPR)=76.363 E(VDW )=1774.840 E(ELEC)=-23699.062 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=22.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18732.491 grad(E)=1.765 E(BOND)=603.512 E(ANGL)=257.480 | | E(DIHE)=2232.429 E(IMPR)=75.702 E(VDW )=1775.453 E(ELEC)=-23704.606 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=22.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18732.525 grad(E)=1.887 E(BOND)=603.512 E(ANGL)=257.509 | | E(DIHE)=2232.439 E(IMPR)=75.958 E(VDW )=1775.514 E(ELEC)=-23705.008 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=22.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18738.473 grad(E)=1.707 E(BOND)=602.638 E(ANGL)=257.192 | | E(DIHE)=2232.526 E(IMPR)=75.777 E(VDW )=1776.065 E(ELEC)=-23710.181 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=22.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18738.494 grad(E)=1.811 E(BOND)=602.678 E(ANGL)=257.224 | | E(DIHE)=2232.533 E(IMPR)=75.958 E(VDW )=1776.110 E(ELEC)=-23710.508 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=22.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18741.008 grad(E)=2.323 E(BOND)=602.719 E(ANGL)=257.643 | | E(DIHE)=2232.627 E(IMPR)=77.023 E(VDW )=1776.645 E(ELEC)=-23715.019 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=22.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18742.059 grad(E)=1.365 E(BOND)=602.376 E(ANGL)=257.298 | | E(DIHE)=2232.587 E(IMPR)=75.289 E(VDW )=1776.423 E(ELEC)=-23713.434 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=22.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-18745.334 grad(E)=1.004 E(BOND)=601.449 E(ANGL)=256.955 | | E(DIHE)=2232.430 E(IMPR)=74.814 E(VDW )=1776.531 E(ELEC)=-23714.834 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=22.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-18747.359 grad(E)=1.424 E(BOND)=600.989 E(ANGL)=257.087 | | E(DIHE)=2232.205 E(IMPR)=75.412 E(VDW )=1776.801 E(ELEC)=-23717.088 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=22.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18753.560 grad(E)=1.403 E(BOND)=601.104 E(ANGL)=256.236 | | E(DIHE)=2232.446 E(IMPR)=75.462 E(VDW )=1777.615 E(ELEC)=-23723.819 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=22.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18753.745 grad(E)=1.666 E(BOND)=601.453 E(ANGL)=256.270 | | E(DIHE)=2232.504 E(IMPR)=75.955 E(VDW )=1777.823 E(ELEC)=-23725.190 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=22.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-18756.637 grad(E)=2.571 E(BOND)=604.259 E(ANGL)=256.716 | | E(DIHE)=2232.933 E(IMPR)=77.808 E(VDW )=1779.522 E(ELEC)=-23735.468 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=22.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18757.872 grad(E)=1.554 E(BOND)=602.881 E(ANGL)=256.316 | | E(DIHE)=2232.772 E(IMPR)=75.618 E(VDW )=1778.861 E(ELEC)=-23731.845 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=22.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18762.695 grad(E)=1.081 E(BOND)=603.811 E(ANGL)=256.537 | | E(DIHE)=2232.523 E(IMPR)=74.883 E(VDW )=1780.033 E(ELEC)=-23737.930 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=22.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18763.338 grad(E)=1.431 E(BOND)=604.865 E(ANGL)=256.996 | | E(DIHE)=2232.405 E(IMPR)=75.348 E(VDW )=1780.718 E(ELEC)=-23741.093 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=22.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18766.265 grad(E)=2.263 E(BOND)=605.302 E(ANGL)=257.067 | | E(DIHE)=2232.216 E(IMPR)=76.487 E(VDW )=1782.654 E(ELEC)=-23747.330 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=22.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18766.725 grad(E)=1.609 E(BOND)=604.959 E(ANGL)=256.915 | | E(DIHE)=2232.261 E(IMPR)=75.339 E(VDW )=1782.102 E(ELEC)=-23745.657 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=22.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18770.820 grad(E)=1.026 E(BOND)=604.912 E(ANGL)=256.613 | | E(DIHE)=2232.189 E(IMPR)=74.175 E(VDW )=1783.623 E(ELEC)=-23749.692 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=22.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18771.007 grad(E)=1.225 E(BOND)=605.158 E(ANGL)=256.682 | | E(DIHE)=2232.175 E(IMPR)=74.310 E(VDW )=1784.055 E(ELEC)=-23750.755 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=22.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18774.302 grad(E)=1.000 E(BOND)=605.231 E(ANGL)=256.297 | | E(DIHE)=2232.265 E(IMPR)=73.808 E(VDW )=1785.285 E(ELEC)=-23754.559 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=22.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-18774.693 grad(E)=1.359 E(BOND)=605.596 E(ANGL)=256.334 | | E(DIHE)=2232.321 E(IMPR)=74.145 E(VDW )=1785.915 E(ELEC)=-23756.392 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=22.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-18775.951 grad(E)=2.334 E(BOND)=606.248 E(ANGL)=256.894 | | E(DIHE)=2232.402 E(IMPR)=75.746 E(VDW )=1788.021 E(ELEC)=-23762.551 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=22.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-18776.916 grad(E)=1.300 E(BOND)=605.791 E(ANGL)=256.522 | | E(DIHE)=2232.365 E(IMPR)=74.036 E(VDW )=1787.158 E(ELEC)=-23760.109 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=22.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18779.761 grad(E)=0.923 E(BOND)=605.247 E(ANGL)=256.569 | | E(DIHE)=2232.207 E(IMPR)=73.753 E(VDW )=1788.428 E(ELEC)=-23763.165 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=22.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-18780.303 grad(E)=1.270 E(BOND)=605.222 E(ANGL)=256.829 | | E(DIHE)=2232.117 E(IMPR)=74.280 E(VDW )=1789.314 E(ELEC)=-23765.195 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=22.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-18783.715 grad(E)=1.187 E(BOND)=603.942 E(ANGL)=256.037 | | E(DIHE)=2231.800 E(IMPR)=74.104 E(VDW )=1791.609 E(ELEC)=-23768.311 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=22.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18783.726 grad(E)=1.254 E(BOND)=603.914 E(ANGL)=256.020 | | E(DIHE)=2231.783 E(IMPR)=74.198 E(VDW )=1791.750 E(ELEC)=-23768.494 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=22.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18786.039 grad(E)=1.485 E(BOND)=603.048 E(ANGL)=254.570 | | E(DIHE)=2231.844 E(IMPR)=74.630 E(VDW )=1794.109 E(ELEC)=-23771.439 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=22.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18786.280 grad(E)=1.097 E(BOND)=603.081 E(ANGL)=254.804 | | E(DIHE)=2231.825 E(IMPR)=74.052 E(VDW )=1793.536 E(ELEC)=-23770.749 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=22.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18788.704 grad(E)=0.784 E(BOND)=602.858 E(ANGL)=254.141 | | E(DIHE)=2231.832 E(IMPR)=73.314 E(VDW )=1795.010 E(ELEC)=-23773.061 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=22.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18788.853 grad(E)=0.972 E(BOND)=602.973 E(ANGL)=254.031 | | E(DIHE)=2231.839 E(IMPR)=73.385 E(VDW )=1795.492 E(ELEC)=-23773.792 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=22.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18791.031 grad(E)=1.091 E(BOND)=603.665 E(ANGL)=254.242 | | E(DIHE)=2231.550 E(IMPR)=73.209 E(VDW )=1797.158 E(ELEC)=-23777.999 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=22.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-18791.044 grad(E)=1.180 E(BOND)=603.766 E(ANGL)=254.288 | | E(DIHE)=2231.527 E(IMPR)=73.286 E(VDW )=1797.302 E(ELEC)=-23778.351 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=22.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18792.897 grad(E)=1.222 E(BOND)=605.208 E(ANGL)=254.571 | | E(DIHE)=2231.174 E(IMPR)=73.336 E(VDW )=1799.189 E(ELEC)=-23783.505 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=22.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-18792.942 grad(E)=1.047 E(BOND)=604.963 E(ANGL)=254.497 | | E(DIHE)=2231.220 E(IMPR)=73.135 E(VDW )=1798.932 E(ELEC)=-23782.817 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=22.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18795.148 grad(E)=0.728 E(BOND)=605.542 E(ANGL)=253.948 | | E(DIHE)=2231.036 E(IMPR)=72.933 E(VDW )=1800.260 E(ELEC)=-23786.057 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=22.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-18795.792 grad(E)=1.013 E(BOND)=606.473 E(ANGL)=253.725 | | E(DIHE)=2230.882 E(IMPR)=73.349 E(VDW )=1801.507 E(ELEC)=-23788.987 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=22.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-18797.756 grad(E)=1.383 E(BOND)=607.223 E(ANGL)=252.757 | | E(DIHE)=2230.683 E(IMPR)=74.048 E(VDW )=1804.245 E(ELEC)=-23793.953 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=22.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18797.903 grad(E)=1.074 E(BOND)=606.939 E(ANGL)=252.872 | | E(DIHE)=2230.721 E(IMPR)=73.585 E(VDW )=1803.660 E(ELEC)=-23792.920 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=22.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18799.097 grad(E)=1.521 E(BOND)=607.400 E(ANGL)=252.519 | | E(DIHE)=2230.775 E(IMPR)=74.221 E(VDW )=1805.980 E(ELEC)=-23797.168 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=22.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-18799.375 grad(E)=1.010 E(BOND)=607.150 E(ANGL)=252.554 | | E(DIHE)=2230.756 E(IMPR)=73.591 E(VDW )=1805.266 E(ELEC)=-23795.884 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=22.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18801.103 grad(E)=0.760 E(BOND)=607.262 E(ANGL)=252.566 | | E(DIHE)=2230.806 E(IMPR)=73.274 E(VDW )=1806.726 E(ELEC)=-23798.924 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=22.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-18801.312 grad(E)=1.019 E(BOND)=607.474 E(ANGL)=252.672 | | E(DIHE)=2230.834 E(IMPR)=73.469 E(VDW )=1807.458 E(ELEC)=-23800.409 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=22.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18802.935 grad(E)=1.169 E(BOND)=607.800 E(ANGL)=252.767 | | E(DIHE)=2230.683 E(IMPR)=73.787 E(VDW )=1809.752 E(ELEC)=-23805.061 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=22.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-18802.979 grad(E)=0.996 E(BOND)=607.705 E(ANGL)=252.721 | | E(DIHE)=2230.702 E(IMPR)=73.564 E(VDW )=1809.425 E(ELEC)=-23804.413 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=22.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18804.994 grad(E)=0.662 E(BOND)=607.533 E(ANGL)=252.424 | | E(DIHE)=2230.635 E(IMPR)=73.265 E(VDW )=1811.434 E(ELEC)=-23807.752 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=22.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18805.148 grad(E)=0.826 E(BOND)=607.648 E(ANGL)=252.430 | | E(DIHE)=2230.616 E(IMPR)=73.409 E(VDW )=1812.182 E(ELEC)=-23808.960 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=22.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18807.052 grad(E)=0.720 E(BOND)=606.420 E(ANGL)=251.842 | | E(DIHE)=2230.566 E(IMPR)=73.399 E(VDW )=1814.349 E(ELEC)=-23811.085 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=22.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-18807.206 grad(E)=0.942 E(BOND)=606.151 E(ANGL)=251.744 | | E(DIHE)=2230.552 E(IMPR)=73.604 E(VDW )=1815.185 E(ELEC)=-23811.883 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=22.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-18807.588 grad(E)=1.783 E(BOND)=605.592 E(ANGL)=251.438 | | E(DIHE)=2230.310 E(IMPR)=74.989 E(VDW )=1818.320 E(ELEC)=-23815.770 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=23.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-18808.339 grad(E)=0.887 E(BOND)=605.707 E(ANGL)=251.495 | | E(DIHE)=2230.415 E(IMPR)=73.688 E(VDW )=1816.895 E(ELEC)=-23814.029 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=22.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18809.745 grad(E)=0.582 E(BOND)=605.677 E(ANGL)=251.338 | | E(DIHE)=2230.306 E(IMPR)=73.576 E(VDW )=1818.438 E(ELEC)=-23816.716 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=23.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18810.010 grad(E)=0.768 E(BOND)=605.872 E(ANGL)=251.375 | | E(DIHE)=2230.240 E(IMPR)=73.774 E(VDW )=1819.479 E(ELEC)=-23818.493 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=23.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-18811.392 grad(E)=0.767 E(BOND)=605.922 E(ANGL)=251.544 | | E(DIHE)=2230.136 E(IMPR)=73.725 E(VDW )=1821.521 E(ELEC)=-23822.075 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=23.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18811.407 grad(E)=0.851 E(BOND)=605.963 E(ANGL)=251.585 | | E(DIHE)=2230.125 E(IMPR)=73.801 E(VDW )=1821.759 E(ELEC)=-23822.485 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=23.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-18812.618 grad(E)=0.917 E(BOND)=605.935 E(ANGL)=251.586 | | E(DIHE)=2230.020 E(IMPR)=73.853 E(VDW )=1824.206 E(ELEC)=-23826.028 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=23.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18812.640 grad(E)=0.804 E(BOND)=605.901 E(ANGL)=251.563 | | E(DIHE)=2230.032 E(IMPR)=73.749 E(VDW )=1823.915 E(ELEC)=-23825.614 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=23.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18814.063 grad(E)=0.614 E(BOND)=605.816 E(ANGL)=251.156 | | E(DIHE)=2229.992 E(IMPR)=73.529 E(VDW )=1825.915 E(ELEC)=-23828.238 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=23.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18814.196 grad(E)=0.801 E(BOND)=605.897 E(ANGL)=251.065 | | E(DIHE)=2229.980 E(IMPR)=73.675 E(VDW )=1826.756 E(ELEC)=-23829.321 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=23.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-18815.705 grad(E)=0.922 E(BOND)=606.849 E(ANGL)=250.702 | | E(DIHE)=2229.730 E(IMPR)=73.761 E(VDW )=1829.703 E(ELEC)=-23834.287 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=23.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-18815.706 grad(E)=0.901 E(BOND)=606.817 E(ANGL)=250.705 | | E(DIHE)=2229.735 E(IMPR)=73.742 E(VDW )=1829.634 E(ELEC)=-23834.174 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=23.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18816.541 grad(E)=1.243 E(BOND)=608.347 E(ANGL)=251.027 | | E(DIHE)=2229.672 E(IMPR)=73.960 E(VDW )=1832.546 E(ELEC)=-23839.944 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=23.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-18816.750 grad(E)=0.814 E(BOND)=607.805 E(ANGL)=250.876 | | E(DIHE)=2229.689 E(IMPR)=73.564 E(VDW )=1831.637 E(ELEC)=-23838.165 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=23.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18817.959 grad(E)=0.548 E(BOND)=608.422 E(ANGL)=251.135 | | E(DIHE)=2229.707 E(IMPR)=73.235 E(VDW )=1833.260 E(ELEC)=-23841.472 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=23.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18818.211 grad(E)=0.736 E(BOND)=609.063 E(ANGL)=251.436 | | E(DIHE)=2229.728 E(IMPR)=73.251 E(VDW )=1834.431 E(ELEC)=-23843.817 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=23.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-18819.151 grad(E)=1.067 E(BOND)=609.409 E(ANGL)=251.315 | | E(DIHE)=2229.599 E(IMPR)=73.400 E(VDW )=1836.709 E(ELEC)=-23847.193 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=22.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18819.195 grad(E)=0.872 E(BOND)=609.309 E(ANGL)=251.312 | | E(DIHE)=2229.619 E(IMPR)=73.239 E(VDW )=1836.308 E(ELEC)=-23846.606 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=22.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18820.264 grad(E)=0.723 E(BOND)=609.366 E(ANGL)=251.023 | | E(DIHE)=2229.538 E(IMPR)=73.088 E(VDW )=1838.168 E(ELEC)=-23849.090 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=22.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-18820.271 grad(E)=0.786 E(BOND)=609.391 E(ANGL)=251.010 | | E(DIHE)=2229.531 E(IMPR)=73.128 E(VDW )=1838.344 E(ELEC)=-23849.322 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=22.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18821.408 grad(E)=0.607 E(BOND)=609.373 E(ANGL)=250.799 | | E(DIHE)=2229.496 E(IMPR)=72.932 E(VDW )=1840.030 E(ELEC)=-23851.785 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=22.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18821.521 grad(E)=0.799 E(BOND)=609.449 E(ANGL)=250.770 | | E(DIHE)=2229.486 E(IMPR)=73.058 E(VDW )=1840.765 E(ELEC)=-23852.842 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=22.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18822.644 grad(E)=0.844 E(BOND)=609.554 E(ANGL)=250.977 | | E(DIHE)=2229.446 E(IMPR)=72.946 E(VDW )=1843.289 E(ELEC)=-23856.700 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=22.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-18822.656 grad(E)=0.763 E(BOND)=609.520 E(ANGL)=250.939 | | E(DIHE)=2229.449 E(IMPR)=72.890 E(VDW )=1843.054 E(ELEC)=-23856.346 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=22.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18823.782 grad(E)=0.597 E(BOND)=609.503 E(ANGL)=251.170 | | E(DIHE)=2229.482 E(IMPR)=72.830 E(VDW )=1845.154 E(ELEC)=-23859.669 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=23.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18823.793 grad(E)=0.655 E(BOND)=609.528 E(ANGL)=251.213 | | E(DIHE)=2229.487 E(IMPR)=72.881 E(VDW )=1845.379 E(ELEC)=-23860.020 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=23.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18824.918 grad(E)=0.460 E(BOND)=609.188 E(ANGL)=250.947 | | E(DIHE)=2229.583 E(IMPR)=72.706 E(VDW )=1847.135 E(ELEC)=-23862.174 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=23.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-18825.066 grad(E)=0.609 E(BOND)=609.172 E(ANGL)=250.912 | | E(DIHE)=2229.638 E(IMPR)=72.760 E(VDW )=1848.050 E(ELEC)=-23863.279 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=23.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-18826.026 grad(E)=0.910 E(BOND)=609.065 E(ANGL)=250.437 | | E(DIHE)=2229.429 E(IMPR)=73.219 E(VDW )=1850.310 E(ELEC)=-23866.305 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=23.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18826.041 grad(E)=0.807 E(BOND)=609.047 E(ANGL)=250.470 | | E(DIHE)=2229.451 E(IMPR)=73.102 E(VDW )=1850.058 E(ELEC)=-23865.972 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=23.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18826.934 grad(E)=0.725 E(BOND)=609.395 E(ANGL)=250.418 | | E(DIHE)=2229.317 E(IMPR)=73.264 E(VDW )=1852.100 E(ELEC)=-23869.310 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=23.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-18826.940 grad(E)=0.666 E(BOND)=609.352 E(ANGL)=250.412 | | E(DIHE)=2229.327 E(IMPR)=73.205 E(VDW )=1851.940 E(ELEC)=-23869.051 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=23.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18827.831 grad(E)=0.510 E(BOND)=609.681 E(ANGL)=250.603 | | E(DIHE)=2229.304 E(IMPR)=73.251 E(VDW )=1853.272 E(ELEC)=-23871.764 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=23.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-18828.067 grad(E)=0.751 E(BOND)=610.110 E(ANGL)=250.867 | | E(DIHE)=2229.288 E(IMPR)=73.526 E(VDW )=1854.410 E(ELEC)=-23874.048 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=23.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-18828.747 grad(E)=1.013 E(BOND)=611.050 E(ANGL)=251.039 | | E(DIHE)=2229.232 E(IMPR)=73.895 E(VDW )=1856.845 E(ELEC)=-23878.611 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=23.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-18828.874 grad(E)=0.694 E(BOND)=610.728 E(ANGL)=250.955 | | E(DIHE)=2229.246 E(IMPR)=73.572 E(VDW )=1856.148 E(ELEC)=-23877.318 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=23.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18829.860 grad(E)=0.459 E(BOND)=610.949 E(ANGL)=250.513 | | E(DIHE)=2229.306 E(IMPR)=73.326 E(VDW )=1857.562 E(ELEC)=-23879.435 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=23.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18830.093 grad(E)=0.606 E(BOND)=611.295 E(ANGL)=250.291 | | E(DIHE)=2229.358 E(IMPR)=73.341 E(VDW )=1858.676 E(ELEC)=-23881.075 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=23.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-18831.083 grad(E)=0.682 E(BOND)=610.982 E(ANGL)=250.161 | | E(DIHE)=2229.523 E(IMPR)=73.093 E(VDW )=1860.594 E(ELEC)=-23883.464 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=23.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-18831.087 grad(E)=0.726 E(BOND)=610.979 E(ANGL)=250.163 | | E(DIHE)=2229.534 E(IMPR)=73.107 E(VDW )=1860.723 E(ELEC)=-23883.622 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=23.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-18831.579 grad(E)=1.125 E(BOND)=611.029 E(ANGL)=250.439 | | E(DIHE)=2229.605 E(IMPR)=73.207 E(VDW )=1862.788 E(ELEC)=-23886.638 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=23.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-18831.747 grad(E)=0.709 E(BOND)=610.959 E(ANGL)=250.314 | | E(DIHE)=2229.580 E(IMPR)=72.937 E(VDW )=1862.090 E(ELEC)=-23885.629 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=23.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18832.588 grad(E)=0.512 E(BOND)=611.092 E(ANGL)=250.488 | | E(DIHE)=2229.613 E(IMPR)=72.741 E(VDW )=1863.346 E(ELEC)=-23887.861 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=23.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-18832.694 grad(E)=0.680 E(BOND)=611.236 E(ANGL)=250.628 | | E(DIHE)=2229.632 E(IMPR)=72.814 E(VDW )=1863.984 E(ELEC)=-23888.979 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=23.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18833.578 grad(E)=0.729 E(BOND)=611.381 E(ANGL)=250.568 | | E(DIHE)=2229.675 E(IMPR)=72.867 E(VDW )=1865.634 E(ELEC)=-23891.734 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=23.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18833.579 grad(E)=0.742 E(BOND)=611.387 E(ANGL)=250.569 | | E(DIHE)=2229.676 E(IMPR)=72.877 E(VDW )=1865.662 E(ELEC)=-23891.781 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=23.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18834.463 grad(E)=0.634 E(BOND)=611.119 E(ANGL)=250.339 | | E(DIHE)=2229.576 E(IMPR)=73.006 E(VDW )=1867.318 E(ELEC)=-23893.842 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=23.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18834.463 grad(E)=0.634 E(BOND)=611.119 E(ANGL)=250.339 | | E(DIHE)=2229.576 E(IMPR)=73.006 E(VDW )=1867.318 E(ELEC)=-23893.842 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=23.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18835.256 grad(E)=0.535 E(BOND)=610.538 E(ANGL)=250.273 | | E(DIHE)=2229.524 E(IMPR)=72.941 E(VDW )=1868.491 E(ELEC)=-23894.948 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=23.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-18835.302 grad(E)=0.669 E(BOND)=610.413 E(ANGL)=250.284 | | E(DIHE)=2229.510 E(IMPR)=73.024 E(VDW )=1868.852 E(ELEC)=-23895.282 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=23.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18835.836 grad(E)=0.868 E(BOND)=610.256 E(ANGL)=250.330 | | E(DIHE)=2229.476 E(IMPR)=73.262 E(VDW )=1870.357 E(ELEC)=-23897.322 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=23.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-18835.917 grad(E)=0.612 E(BOND)=610.258 E(ANGL)=250.296 | | E(DIHE)=2229.484 E(IMPR)=73.044 E(VDW )=1869.952 E(ELEC)=-23896.780 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=23.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18836.656 grad(E)=0.406 E(BOND)=610.586 E(ANGL)=250.339 | | E(DIHE)=2229.523 E(IMPR)=72.914 E(VDW )=1870.828 E(ELEC)=-23898.676 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=22.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-18836.832 grad(E)=0.537 E(BOND)=610.981 E(ANGL)=250.460 | | E(DIHE)=2229.559 E(IMPR)=72.963 E(VDW )=1871.524 E(ELEC)=-23900.154 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=22.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-18837.702 grad(E)=0.485 E(BOND)=611.424 E(ANGL)=250.637 | | E(DIHE)=2229.579 E(IMPR)=72.859 E(VDW )=1872.619 E(ELEC)=-23902.602 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=22.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-18837.756 grad(E)=0.613 E(BOND)=611.642 E(ANGL)=250.740 | | E(DIHE)=2229.590 E(IMPR)=72.909 E(VDW )=1872.973 E(ELEC)=-23903.378 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=22.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-18838.339 grad(E)=0.895 E(BOND)=611.896 E(ANGL)=250.853 | | E(DIHE)=2229.543 E(IMPR)=73.055 E(VDW )=1874.379 E(ELEC)=-23905.735 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=22.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-18838.431 grad(E)=0.633 E(BOND)=611.779 E(ANGL)=250.791 | | E(DIHE)=2229.553 E(IMPR)=72.859 E(VDW )=1873.996 E(ELEC)=-23905.103 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=22.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18839.124 grad(E)=0.580 E(BOND)=611.813 E(ANGL)=250.723 | | E(DIHE)=2229.554 E(IMPR)=72.937 E(VDW )=1875.018 E(ELEC)=-23906.828 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=22.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18839.124 grad(E)=0.594 E(BOND)=611.818 E(ANGL)=250.725 | | E(DIHE)=2229.555 E(IMPR)=72.949 E(VDW )=1875.045 E(ELEC)=-23906.874 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=22.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18839.768 grad(E)=0.578 E(BOND)=611.929 E(ANGL)=250.794 | | E(DIHE)=2229.482 E(IMPR)=73.039 E(VDW )=1876.036 E(ELEC)=-23908.760 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=22.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18839.769 grad(E)=0.607 E(BOND)=611.942 E(ANGL)=250.802 | | E(DIHE)=2229.479 E(IMPR)=73.062 E(VDW )=1876.087 E(ELEC)=-23908.857 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=22.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18840.353 grad(E)=0.653 E(BOND)=612.145 E(ANGL)=250.976 | | E(DIHE)=2229.466 E(IMPR)=73.098 E(VDW )=1877.213 E(ELEC)=-23911.043 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=22.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18840.358 grad(E)=0.594 E(BOND)=612.116 E(ANGL)=250.954 | | E(DIHE)=2229.466 E(IMPR)=73.060 E(VDW )=1877.114 E(ELEC)=-23910.853 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=22.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18841.027 grad(E)=0.454 E(BOND)=612.264 E(ANGL)=251.012 | | E(DIHE)=2229.515 E(IMPR)=72.999 E(VDW )=1878.044 E(ELEC)=-23912.684 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=22.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-18841.053 grad(E)=0.542 E(BOND)=612.337 E(ANGL)=251.049 | | E(DIHE)=2229.529 E(IMPR)=73.051 E(VDW )=1878.270 E(ELEC)=-23913.122 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=23.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-18841.592 grad(E)=0.735 E(BOND)=612.214 E(ANGL)=250.768 | | E(DIHE)=2229.519 E(IMPR)=73.224 E(VDW )=1879.088 E(ELEC)=-23914.273 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=23.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18841.595 grad(E)=0.687 E(BOND)=612.214 E(ANGL)=250.781 | | E(DIHE)=2229.519 E(IMPR)=73.190 E(VDW )=1879.035 E(ELEC)=-23914.199 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=23.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18842.189 grad(E)=0.458 E(BOND)=612.086 E(ANGL)=250.455 | | E(DIHE)=2229.475 E(IMPR)=73.104 E(VDW )=1879.782 E(ELEC)=-23915.023 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=23.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18842.195 grad(E)=0.500 E(BOND)=612.086 E(ANGL)=250.429 | | E(DIHE)=2229.470 E(IMPR)=73.127 E(VDW )=1879.863 E(ELEC)=-23915.111 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=23.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18842.695 grad(E)=0.365 E(BOND)=611.914 E(ANGL)=250.237 | | E(DIHE)=2229.452 E(IMPR)=73.091 E(VDW )=1880.303 E(ELEC)=-23915.708 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=23.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-18842.951 grad(E)=0.514 E(BOND)=611.838 E(ANGL)=250.071 | | E(DIHE)=2229.435 E(IMPR)=73.188 E(VDW )=1880.923 E(ELEC)=-23916.532 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=23.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-18843.371 grad(E)=0.862 E(BOND)=611.930 E(ANGL)=250.236 | | E(DIHE)=2229.464 E(IMPR)=73.312 E(VDW )=1881.949 E(ELEC)=-23918.426 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=23.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-18843.475 grad(E)=0.580 E(BOND)=611.857 E(ANGL)=250.157 | | E(DIHE)=2229.454 E(IMPR)=73.124 E(VDW )=1881.630 E(ELEC)=-23917.846 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18844.042 grad(E)=0.458 E(BOND)=611.998 E(ANGL)=250.320 | | E(DIHE)=2229.385 E(IMPR)=73.022 E(VDW )=1882.293 E(ELEC)=-23919.187 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=23.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-18844.046 grad(E)=0.496 E(BOND)=612.023 E(ANGL)=250.343 | | E(DIHE)=2229.379 E(IMPR)=73.038 E(VDW )=1882.355 E(ELEC)=-23919.309 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=23.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18844.551 grad(E)=0.437 E(BOND)=612.132 E(ANGL)=250.152 | | E(DIHE)=2229.381 E(IMPR)=73.002 E(VDW )=1882.835 E(ELEC)=-23920.205 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=23.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-18844.576 grad(E)=0.537 E(BOND)=612.191 E(ANGL)=250.116 | | E(DIHE)=2229.382 E(IMPR)=73.056 E(VDW )=1882.970 E(ELEC)=-23920.452 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=23.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18844.960 grad(E)=0.683 E(BOND)=612.397 E(ANGL)=249.779 | | E(DIHE)=2229.457 E(IMPR)=73.155 E(VDW )=1883.540 E(ELEC)=-23921.513 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=23.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-18844.991 grad(E)=0.525 E(BOND)=612.331 E(ANGL)=249.839 | | E(DIHE)=2229.440 E(IMPR)=73.056 E(VDW )=1883.415 E(ELEC)=-23921.284 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=23.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18845.508 grad(E)=0.362 E(BOND)=612.456 E(ANGL)=249.680 | | E(DIHE)=2229.505 E(IMPR)=72.988 E(VDW )=1883.809 E(ELEC)=-23922.187 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=23.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-18845.559 grad(E)=0.459 E(BOND)=612.556 E(ANGL)=249.641 | | E(DIHE)=2229.535 E(IMPR)=73.043 E(VDW )=1883.982 E(ELEC)=-23922.571 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=23.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-18846.127 grad(E)=0.377 E(BOND)=612.778 E(ANGL)=249.754 | | E(DIHE)=2229.673 E(IMPR)=73.013 E(VDW )=1884.362 E(ELEC)=-23923.935 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=23.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-18846.196 grad(E)=0.506 E(BOND)=612.960 E(ANGL)=249.851 | | E(DIHE)=2229.742 E(IMPR)=73.078 E(VDW )=1884.552 E(ELEC)=-23924.596 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=23.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-18846.380 grad(E)=1.030 E(BOND)=613.319 E(ANGL)=249.741 | | E(DIHE)=2229.807 E(IMPR)=73.530 E(VDW )=1884.963 E(ELEC)=-23926.004 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=23.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-18846.568 grad(E)=0.570 E(BOND)=613.130 E(ANGL)=249.762 | | E(DIHE)=2229.779 E(IMPR)=73.150 E(VDW )=1884.789 E(ELEC)=-23925.421 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=23.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18847.046 grad(E)=0.397 E(BOND)=613.156 E(ANGL)=249.496 | | E(DIHE)=2229.713 E(IMPR)=73.167 E(VDW )=1884.987 E(ELEC)=-23925.858 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=23.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-18847.087 grad(E)=0.500 E(BOND)=613.206 E(ANGL)=249.417 | | E(DIHE)=2229.688 E(IMPR)=73.248 E(VDW )=1885.069 E(ELEC)=-23926.028 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=23.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18847.516 grad(E)=0.497 E(BOND)=612.965 E(ANGL)=249.161 | | E(DIHE)=2229.611 E(IMPR)=73.326 E(VDW )=1885.294 E(ELEC)=-23926.184 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=23.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18847.518 grad(E)=0.535 E(BOND)=612.951 E(ANGL)=249.143 | | E(DIHE)=2229.605 E(IMPR)=73.354 E(VDW )=1885.313 E(ELEC)=-23926.197 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=23.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18848.008 grad(E)=0.396 E(BOND)=612.718 E(ANGL)=249.060 | | E(DIHE)=2229.595 E(IMPR)=73.313 E(VDW )=1885.539 E(ELEC)=-23926.504 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=23.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-18848.017 grad(E)=0.448 E(BOND)=612.700 E(ANGL)=249.058 | | E(DIHE)=2229.594 E(IMPR)=73.342 E(VDW )=1885.577 E(ELEC)=-23926.551 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=23.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18848.462 grad(E)=0.371 E(BOND)=612.754 E(ANGL)=249.187 | | E(DIHE)=2229.524 E(IMPR)=73.326 E(VDW )=1885.670 E(ELEC)=-23927.188 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=23.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-18848.499 grad(E)=0.477 E(BOND)=612.811 E(ANGL)=249.259 | | E(DIHE)=2229.501 E(IMPR)=73.386 E(VDW )=1885.708 E(ELEC)=-23927.430 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=23.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-18848.853 grad(E)=0.666 E(BOND)=612.818 E(ANGL)=249.494 | | E(DIHE)=2229.582 E(IMPR)=73.367 E(VDW )=1885.709 E(ELEC)=-23928.135 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=23.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-18848.880 grad(E)=0.521 E(BOND)=612.797 E(ANGL)=249.432 | | E(DIHE)=2229.564 E(IMPR)=73.306 E(VDW )=1885.707 E(ELEC)=-23927.988 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=23.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18849.295 grad(E)=0.406 E(BOND)=612.524 E(ANGL)=249.459 | | E(DIHE)=2229.633 E(IMPR)=73.206 E(VDW )=1885.680 E(ELEC)=-23928.119 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=23.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18849.299 grad(E)=0.442 E(BOND)=612.505 E(ANGL)=249.468 | | E(DIHE)=2229.641 E(IMPR)=73.218 E(VDW )=1885.678 E(ELEC)=-23928.132 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=23.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18849.704 grad(E)=0.315 E(BOND)=612.137 E(ANGL)=249.325 | | E(DIHE)=2229.637 E(IMPR)=73.177 E(VDW )=1885.666 E(ELEC)=-23927.939 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=23.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-18849.762 grad(E)=0.413 E(BOND)=611.987 E(ANGL)=249.276 | | E(DIHE)=2229.639 E(IMPR)=73.226 E(VDW )=1885.663 E(ELEC)=-23927.831 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=23.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-18850.152 grad(E)=0.510 E(BOND)=612.225 E(ANGL)=249.198 | | E(DIHE)=2229.638 E(IMPR)=73.349 E(VDW )=1885.555 E(ELEC)=-23928.378 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=23.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18850.152 grad(E)=0.501 E(BOND)=612.219 E(ANGL)=249.198 | | E(DIHE)=2229.638 E(IMPR)=73.342 E(VDW )=1885.557 E(ELEC)=-23928.368 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=23.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18850.461 grad(E)=0.542 E(BOND)=612.699 E(ANGL)=249.263 | | E(DIHE)=2229.649 E(IMPR)=73.365 E(VDW )=1885.442 E(ELEC)=-23929.164 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=23.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18850.475 grad(E)=0.442 E(BOND)=612.604 E(ANGL)=249.243 | | E(DIHE)=2229.647 E(IMPR)=73.316 E(VDW )=1885.461 E(ELEC)=-23929.027 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=23.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18850.793 grad(E)=0.379 E(BOND)=612.798 E(ANGL)=249.267 | | E(DIHE)=2229.648 E(IMPR)=73.286 E(VDW )=1885.391 E(ELEC)=-23929.496 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=23.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-18850.824 grad(E)=0.500 E(BOND)=612.906 E(ANGL)=249.293 | | E(DIHE)=2229.649 E(IMPR)=73.335 E(VDW )=1885.362 E(ELEC)=-23929.698 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=23.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18851.166 grad(E)=0.421 E(BOND)=613.024 E(ANGL)=249.274 | | E(DIHE)=2229.658 E(IMPR)=73.347 E(VDW )=1885.249 E(ELEC)=-23930.090 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=23.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-18851.166 grad(E)=0.412 E(BOND)=613.020 E(ANGL)=249.273 | | E(DIHE)=2229.658 E(IMPR)=73.342 E(VDW )=1885.252 E(ELEC)=-23930.081 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=23.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18851.511 grad(E)=0.294 E(BOND)=612.898 E(ANGL)=249.135 | | E(DIHE)=2229.677 E(IMPR)=73.270 E(VDW )=1885.154 E(ELEC)=-23930.028 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=23.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-18851.619 grad(E)=0.403 E(BOND)=612.858 E(ANGL)=249.048 | | E(DIHE)=2229.698 E(IMPR)=73.287 E(VDW )=1885.065 E(ELEC)=-23929.976 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=23.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-18851.964 grad(E)=0.563 E(BOND)=613.022 E(ANGL)=249.006 | | E(DIHE)=2229.706 E(IMPR)=73.385 E(VDW )=1884.795 E(ELEC)=-23930.332 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-18851.977 grad(E)=0.471 E(BOND)=612.979 E(ANGL)=249.002 | | E(DIHE)=2229.704 E(IMPR)=73.331 E(VDW )=1884.837 E(ELEC)=-23930.276 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=23.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18852.263 grad(E)=0.521 E(BOND)=613.121 E(ANGL)=249.129 | | E(DIHE)=2229.739 E(IMPR)=73.325 E(VDW )=1884.646 E(ELEC)=-23930.711 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=23.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-18852.275 grad(E)=0.429 E(BOND)=613.085 E(ANGL)=249.100 | | E(DIHE)=2229.733 E(IMPR)=73.287 E(VDW )=1884.677 E(ELEC)=-23930.638 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=23.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18852.605 grad(E)=0.304 E(BOND)=612.970 E(ANGL)=249.174 | | E(DIHE)=2229.759 E(IMPR)=73.159 E(VDW )=1884.608 E(ELEC)=-23930.769 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=23.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-18852.653 grad(E)=0.398 E(BOND)=612.943 E(ANGL)=249.238 | | E(DIHE)=2229.775 E(IMPR)=73.157 E(VDW )=1884.572 E(ELEC)=-23930.840 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=23.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-18852.967 grad(E)=0.469 E(BOND)=612.533 E(ANGL)=249.101 | | E(DIHE)=2229.804 E(IMPR)=73.146 E(VDW )=1884.424 E(ELEC)=-23930.486 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=23.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-18852.967 grad(E)=0.456 E(BOND)=612.543 E(ANGL)=249.103 | | E(DIHE)=2229.803 E(IMPR)=73.141 E(VDW )=1884.428 E(ELEC)=-23930.496 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=23.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-18853.255 grad(E)=0.420 E(BOND)=612.211 E(ANGL)=248.900 | | E(DIHE)=2229.861 E(IMPR)=73.122 E(VDW )=1884.208 E(ELEC)=-23930.082 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=23.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-18853.257 grad(E)=0.388 E(BOND)=612.232 E(ANGL)=248.913 | | E(DIHE)=2229.857 E(IMPR)=73.108 E(VDW )=1884.225 E(ELEC)=-23930.114 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=23.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18853.516 grad(E)=0.374 E(BOND)=612.114 E(ANGL)=248.862 | | E(DIHE)=2229.856 E(IMPR)=73.144 E(VDW )=1884.035 E(ELEC)=-23930.059 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=23.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-18853.531 grad(E)=0.467 E(BOND)=612.093 E(ANGL)=248.856 | | E(DIHE)=2229.856 E(IMPR)=73.192 E(VDW )=1883.979 E(ELEC)=-23930.042 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=23.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18853.800 grad(E)=0.361 E(BOND)=612.105 E(ANGL)=248.942 | | E(DIHE)=2229.817 E(IMPR)=73.203 E(VDW )=1883.751 E(ELEC)=-23930.157 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18853.800 grad(E)=0.356 E(BOND)=612.104 E(ANGL)=248.940 | | E(DIHE)=2229.818 E(IMPR)=73.200 E(VDW )=1883.754 E(ELEC)=-23930.155 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.356 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.246 E(NOE)= 3.014 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.760 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.110 E(NOE)= 0.600 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.516 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.126 E(NOE)= 0.795 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.819 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.093 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.143 E(NOE)= 1.027 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.063 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.173 E(NOE)= 1.499 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.422 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.102 E(NOE)= 0.525 ========== spectrum 1 restraint 230 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.487 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.187 E(NOE)= 1.757 ========== spectrum 1 restraint 453 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB2 R= 3.469 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.109 E(NOE)= 0.593 ========== spectrum 1 restraint 479 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.874 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 482 ========== set-i-atoms 70 THR HB set-j-atoms 71 VAL HN R= 3.458 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.128 E(NOE)= 0.817 ========== spectrum 1 restraint 545 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 3.936 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.106 E(NOE)= 0.567 ========== spectrum 1 restraint 576 ========== set-i-atoms 59 ILE HA set-j-atoms 63 LYS HN R= 4.178 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.356 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.246 E(NOE)= 3.014 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.132 E(NOE)= 0.872 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.073 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.153 E(NOE)= 1.174 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.371 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.591 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.151 E(NOE)= 1.135 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 17 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 17 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 17.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.204623E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 122 overall scale = 200.0000 ======================================== 52 THR N 52 THR CA 52 THR C 53 VAL N Dihedral= 176.377 Energy= 0.009 C= 1.000 Equil= 161.000 Delta= -5.377 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 122 Number of violations greater than 5.000: 1 RMS deviation= 0.812 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.812159 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.269 1.329 -0.060 0.900 250.000 ( 9 C | 10 N ) 1.275 1.329 -0.054 0.729 250.000 ( 47 N | 47 CA ) 1.402 1.458 -0.056 0.780 250.000 ( 81 N | 81 CA ) 1.395 1.458 -0.063 0.981 250.000 ( 82 C | 83 N ) 1.277 1.329 -0.052 0.682 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192420E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 HA ) 102.013 108.051 -6.038 0.555 50.000 ( 4 HA | 4 CA | 4 C ) 102.964 108.991 -6.027 0.553 50.000 ( 4 CA | 4 CB | 4 HB ) 101.542 108.278 -6.736 0.691 50.000 ( 5 N | 5 CA | 5 C ) 105.876 111.140 -5.263 2.110 250.000 ( 4 C | 5 N | 5 CA ) 129.001 121.654 7.346 4.110 250.000 ( 4 C | 5 N | 5 HN ) 110.745 119.249 -8.504 1.101 50.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.423 120.002 -5.579 0.474 50.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.092 120.002 -5.909 0.532 50.000 ( 20 N | 20 CA | 20 C ) 105.254 111.140 -5.886 2.638 250.000 ( 23 N | 23 CA | 23 C ) 103.820 111.140 -7.319 4.080 250.000 ( 23 CA | 23 CB | 23 CG ) 119.158 114.059 5.099 1.980 250.000 ( 29 CB | 29 OG1 | 29 HG1 ) 104.027 109.500 -5.473 0.456 50.000 ( 32 CB | 32 OG | 32 HG ) 102.991 109.497 -6.506 0.645 50.000 ( 34 CB | 34 CG | 34 HG ) 101.999 109.249 -7.250 0.800 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.186 108.128 5.058 0.390 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 113.270 120.002 -6.731 0.690 50.000 ( 44 HH21| 44 NH2 | 44 HH22) 114.555 120.002 -5.447 0.452 50.000 ( 46 N | 46 CA | 46 C ) 116.888 111.140 5.749 2.517 250.000 ( 47 N | 47 CA | 47 C ) 104.017 111.140 -7.122 3.863 250.000 ( 52 CA | 52 CB | 52 HB ) 103.003 108.278 -5.274 0.424 50.000 ( 52 HB | 52 CB | 52 OG1 ) 114.355 108.693 5.662 0.488 50.000 ( 63 HN | 63 N | 63 CA ) 113.326 119.237 -5.911 0.532 50.000 ( 75 CD | 75 NE | 75 HE ) 111.854 118.099 -6.244 0.594 50.000 ( 78 N | 78 CA | 78 HA ) 100.304 108.051 -7.746 0.914 50.000 ( 78 N | 78 CA | 78 CB ) 116.620 111.488 5.132 2.006 250.000 ( 78 HA | 78 CA | 78 C ) 101.262 108.991 -7.729 0.910 50.000 ( 78 CB | 78 CA | 78 C ) 115.096 109.075 6.021 2.761 250.000 ( 81 HN | 81 N | 81 CA ) 112.067 119.237 -7.170 0.783 50.000 ( 80 C | 81 N | 81 HN ) 126.040 119.249 6.791 0.702 50.000 ( 91 CA | 91 CB | 91 HB ) 102.964 108.278 -5.313 0.430 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 30 RMS deviation= 1.143 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.14327 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 30.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 9 CA | 9 C | 10 N | 10 CA ) -174.895 180.000 -5.105 0.794 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -174.996 180.000 -5.004 0.763 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.971 180.000 5.029 0.770 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) 171.601 180.000 8.399 2.149 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -173.088 180.000 -6.912 1.455 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 170.190 180.000 9.810 2.932 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -168.179 180.000 -11.821 4.257 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 159.871 180.000 20.129 12.342 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -171.114 180.000 -8.886 2.405 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.254 180.000 6.746 1.386 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -174.479 180.000 -5.521 0.929 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.621 180.000 -5.379 0.881 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.664 180.000 -5.336 0.867 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -173.535 180.000 -6.465 1.273 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -173.702 180.000 -6.298 1.208 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -172.063 180.000 -7.937 1.919 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 171.916 180.000 8.084 1.991 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.489 180.000 -5.511 0.925 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) 174.671 180.000 5.329 0.865 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.606 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.60610 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3444 atoms have been selected out of 5030 SELRPN: 3444 atoms have been selected out of 5030 SELRPN: 3444 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1586 atoms have been selected out of 5030 SELRPN: 1586 atoms have been selected out of 5030 SELRPN: 1586 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1586 atoms have been selected out of 5030 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10332 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19052.083 grad(E)=2.653 E(BOND)=612.104 E(ANGL)=120.816 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1883.754 E(ELEC)=-23930.155 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3842 ----------------------- | Etotal =15872.771 grad(E)=148.656 E(BOND)=11055.247 E(ANGL)=24242.408 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=2504.987 E(ELEC)=-24191.268 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19052.154 grad(E)=2.654 E(BOND)=612.351 E(ANGL)=120.921 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1883.696 E(ELEC)=-23930.519 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19052.276 grad(E)=2.653 E(BOND)=612.489 E(ANGL)=120.880 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1883.624 E(ELEC)=-23930.666 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0011 ----------------------- | Etotal =-19052.428 grad(E)=2.661 E(BOND)=613.032 E(ANGL)=120.804 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1883.430 E(ELEC)=-23931.092 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19052.895 grad(E)=2.655 E(BOND)=613.129 E(ANGL)=120.725 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1883.079 E(ELEC)=-23931.225 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0015 ----------------------- | Etotal =-19053.354 grad(E)=2.653 E(BOND)=613.710 E(ANGL)=120.615 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1882.428 E(ELEC)=-23931.503 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0021 ----------------------- | Etotal =-19052.923 grad(E)=2.741 E(BOND)=612.226 E(ANGL)=122.498 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1881.844 E(ELEC)=-23930.887 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-19053.430 grad(E)=2.655 E(BOND)=613.250 E(ANGL)=120.994 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1882.259 E(ELEC)=-23931.331 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-19053.564 grad(E)=2.653 E(BOND)=612.147 E(ANGL)=121.022 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1882.052 E(ELEC)=-23930.182 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0010 ----------------------- | Etotal =-19053.723 grad(E)=2.655 E(BOND)=609.208 E(ANGL)=121.143 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1881.489 E(ELEC)=-23926.961 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0013 ----------------------- | Etotal =-19054.165 grad(E)=2.655 E(BOND)=609.537 E(ANGL)=120.894 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1880.759 E(ELEC)=-23926.752 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0013 ----------------------- | Etotal =-19054.318 grad(E)=2.664 E(BOND)=610.053 E(ANGL)=120.686 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1880.062 E(ELEC)=-23926.516 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0010 ----------------------- | Etotal =-19053.968 grad(E)=2.732 E(BOND)=615.405 E(ANGL)=122.411 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1878.937 E(ELEC)=-23932.118 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-19054.548 grad(E)=2.657 E(BOND)=612.011 E(ANGL)=121.131 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1879.601 E(ELEC)=-23928.688 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-19054.679 grad(E)=2.651 E(BOND)=612.475 E(ANGL)=120.831 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1879.416 E(ELEC)=-23928.798 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-19054.687 grad(E)=2.652 E(BOND)=612.645 E(ANGL)=120.743 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1879.360 E(ELEC)=-23928.832 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19054.760 grad(E)=2.652 E(BOND)=612.640 E(ANGL)=120.713 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1879.249 E(ELEC)=-23928.759 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0046 ----------------------- | Etotal =-19055.177 grad(E)=2.661 E(BOND)=612.702 E(ANGL)=120.518 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1878.298 E(ELEC)=-23928.092 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0022 ----------------------- | Etotal =-19055.224 grad(E)=2.672 E(BOND)=612.797 E(ANGL)=120.471 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1877.879 E(ELEC)=-23927.769 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-19055.360 grad(E)=2.678 E(BOND)=613.832 E(ANGL)=121.310 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1876.409 E(ELEC)=-23928.309 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0003 ----------------------- | Etotal =-19055.532 grad(E)=2.655 E(BOND)=613.329 E(ANGL)=120.815 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1877.013 E(ELEC)=-23928.086 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-19055.633 grad(E)=2.652 E(BOND)=612.811 E(ANGL)=120.770 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1876.738 E(ELEC)=-23927.350 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-19055.658 grad(E)=2.653 E(BOND)=612.440 E(ANGL)=120.745 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1876.521 E(ELEC)=-23926.761 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-19055.765 grad(E)=2.652 E(BOND)=612.001 E(ANGL)=120.889 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1876.221 E(ELEC)=-23926.273 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0010 ----------------------- | Etotal =-19055.832 grad(E)=2.657 E(BOND)=611.352 E(ANGL)=121.154 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1875.734 E(ELEC)=-23925.469 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-19055.989 grad(E)=2.661 E(BOND)=609.915 E(ANGL)=120.678 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1874.946 E(ELEC)=-23922.925 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-19055.990 grad(E)=2.659 E(BOND)=610.030 E(ANGL)=120.709 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1875.011 E(ELEC)=-23923.137 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-19056.243 grad(E)=2.655 E(BOND)=610.228 E(ANGL)=120.772 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1874.347 E(ELEC)=-23922.988 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19056.377 grad(E)=2.658 E(BOND)=610.651 E(ANGL)=120.908 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1873.426 E(ELEC)=-23922.759 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0011 ----------------------- | Etotal =-19056.610 grad(E)=2.655 E(BOND)=613.186 E(ANGL)=121.043 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1872.191 E(ELEC)=-23924.428 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-19056.630 grad(E)=2.653 E(BOND)=612.571 E(ANGL)=121.004 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1872.458 E(ELEC)=-23924.061 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-19056.647 grad(E)=2.661 E(BOND)=611.544 E(ANGL)=120.055 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1872.220 E(ELEC)=-23921.864 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0004 ----------------------- | Etotal =-19056.671 grad(E)=2.653 E(BOND)=611.986 E(ANGL)=120.444 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1872.324 E(ELEC)=-23922.823 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-19056.751 grad(E)=2.653 E(BOND)=611.907 E(ANGL)=120.457 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1872.218 E(ELEC)=-23922.730 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0032 ----------------------- | Etotal =-19057.252 grad(E)=2.653 E(BOND)=611.314 E(ANGL)=120.606 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1871.310 E(ELEC)=-23921.879 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0025 ----------------------- | Etotal =-19057.369 grad(E)=2.658 E(BOND)=611.014 E(ANGL)=120.753 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1870.664 E(ELEC)=-23921.197 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0025 ----------------------- | Etotal =-19055.634 grad(E)=2.825 E(BOND)=615.162 E(ANGL)=123.239 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1869.660 E(ELEC)=-23925.092 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-19057.524 grad(E)=2.655 E(BOND)=611.617 E(ANGL)=121.119 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1870.416 E(ELEC)=-23922.074 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-19057.599 grad(E)=2.656 E(BOND)=611.395 E(ANGL)=120.557 | | E(DIHE)=2229.818 E(IMPR)=3.041 E(VDW )=1870.147 E(ELEC)=-23921.095 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (refx=x) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5030 SELRPN: 0 atoms have been selected out of 5030 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15090 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12439 exclusions, 4145 interactions(1-4) and 8294 GB exclusions NBONDS: found 693895 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20841.453 grad(E)=2.359 E(BOND)=611.395 E(ANGL)=120.557 | | E(DIHE)=445.964 E(IMPR)=3.041 E(VDW )=1870.147 E(ELEC)=-23921.095 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20850.499 grad(E)=1.960 E(BOND)=608.039 E(ANGL)=121.561 | | E(DIHE)=446.060 E(IMPR)=3.139 E(VDW )=1868.374 E(ELEC)=-23925.180 | | E(HARM)=0.011 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=23.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-20867.848 grad(E)=2.304 E(BOND)=606.325 E(ANGL)=131.305 | | E(DIHE)=446.551 E(IMPR)=3.676 E(VDW )=1861.234 E(ELEC)=-23942.485 | | E(HARM)=0.312 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=23.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-20890.571 grad(E)=1.970 E(BOND)=597.896 E(ANGL)=147.025 | | E(DIHE)=446.571 E(IMPR)=5.082 E(VDW )=1854.077 E(ELEC)=-23966.107 | | E(HARM)=1.351 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=20.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-20890.835 grad(E)=1.755 E(BOND)=596.963 E(ANGL)=144.976 | | E(DIHE)=446.563 E(IMPR)=4.918 E(VDW )=1854.709 E(ELEC)=-23963.817 | | E(HARM)=1.211 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=21.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20910.013 grad(E)=1.396 E(BOND)=593.320 E(ANGL)=150.496 | | E(DIHE)=446.809 E(IMPR)=6.361 E(VDW )=1846.349 E(ELEC)=-23977.295 | | E(HARM)=2.144 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=19.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-20915.462 grad(E)=2.104 E(BOND)=596.431 E(ANGL)=158.612 | | E(DIHE)=447.122 E(IMPR)=7.989 E(VDW )=1839.678 E(ELEC)=-23989.292 | | E(HARM)=3.367 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=18.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-20927.275 grad(E)=2.451 E(BOND)=601.369 E(ANGL)=172.309 | | E(DIHE)=447.551 E(IMPR)=12.964 E(VDW )=1824.521 E(ELEC)=-24012.671 | | E(HARM)=7.265 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=16.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-20931.751 grad(E)=1.457 E(BOND)=593.878 E(ANGL)=166.114 | | E(DIHE)=447.361 E(IMPR)=11.059 E(VDW )=1829.325 E(ELEC)=-24004.643 | | E(HARM)=5.700 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=16.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20942.699 grad(E)=1.113 E(BOND)=592.505 E(ANGL)=164.751 | | E(DIHE)=447.559 E(IMPR)=12.626 E(VDW )=1825.787 E(ELEC)=-24011.365 | | E(HARM)=6.924 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=16.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-20944.844 grad(E)=1.572 E(BOND)=594.790 E(ANGL)=165.024 | | E(DIHE)=447.716 E(IMPR)=13.799 E(VDW )=1823.579 E(ELEC)=-24015.958 | | E(HARM)=7.904 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=15.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-20952.989 grad(E)=1.775 E(BOND)=597.235 E(ANGL)=165.957 | | E(DIHE)=448.276 E(IMPR)=16.962 E(VDW )=1821.056 E(ELEC)=-24029.929 | | E(HARM)=10.676 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=14.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-20954.317 grad(E)=1.222 E(BOND)=594.234 E(ANGL)=164.825 | | E(DIHE)=448.112 E(IMPR)=16.047 E(VDW )=1821.642 E(ELEC)=-24026.104 | | E(HARM)=9.834 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=15.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-20962.499 grad(E)=0.952 E(BOND)=592.601 E(ANGL)=164.146 | | E(DIHE)=448.195 E(IMPR)=17.398 E(VDW )=1822.417 E(ELEC)=-24035.117 | | E(HARM)=11.137 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=14.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-20964.330 grad(E)=1.377 E(BOND)=593.934 E(ANGL)=164.673 | | E(DIHE)=448.278 E(IMPR)=18.473 E(VDW )=1823.160 E(ELEC)=-24041.864 | | E(HARM)=12.246 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=14.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-20971.781 grad(E)=1.403 E(BOND)=591.737 E(ANGL)=165.538 | | E(DIHE)=448.490 E(IMPR)=20.723 E(VDW )=1826.330 E(ELEC)=-24056.507 | | E(HARM)=15.082 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=14.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-20972.295 grad(E)=1.085 E(BOND)=590.763 E(ANGL)=164.953 | | E(DIHE)=448.440 E(IMPR)=20.243 E(VDW )=1825.615 E(ELEC)=-24053.534 | | E(HARM)=14.450 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=14.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-20978.962 grad(E)=0.823 E(BOND)=588.991 E(ANGL)=163.571 | | E(DIHE)=448.553 E(IMPR)=21.183 E(VDW )=1826.932 E(ELEC)=-24060.648 | | E(HARM)=15.937 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=14.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-20979.849 grad(E)=1.116 E(BOND)=589.629 E(ANGL)=163.402 | | E(DIHE)=448.621 E(IMPR)=21.705 E(VDW )=1827.706 E(ELEC)=-24064.365 | | E(HARM)=16.793 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=14.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-20984.994 grad(E)=1.437 E(BOND)=593.351 E(ANGL)=164.654 | | E(DIHE)=448.898 E(IMPR)=22.997 E(VDW )=1826.636 E(ELEC)=-24077.919 | | E(HARM)=19.573 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=14.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-20985.577 grad(E)=1.055 E(BOND)=591.200 E(ANGL)=163.944 | | E(DIHE)=448.826 E(IMPR)=22.669 E(VDW )=1826.848 E(ELEC)=-24074.643 | | E(HARM)=18.852 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=14.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-20991.772 grad(E)=0.859 E(BOND)=589.642 E(ANGL)=165.518 | | E(DIHE)=448.962 E(IMPR)=23.306 E(VDW )=1823.594 E(ELEC)=-24080.571 | | E(HARM)=20.854 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=14.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20992.074 grad(E)=1.055 E(BOND)=590.018 E(ANGL)=166.311 | | E(DIHE)=449.005 E(IMPR)=23.497 E(VDW )=1822.746 E(ELEC)=-24082.204 | | E(HARM)=21.454 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=14.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-20998.316 grad(E)=1.090 E(BOND)=588.917 E(ANGL)=169.624 | | E(DIHE)=449.290 E(IMPR)=24.269 E(VDW )=1817.579 E(ELEC)=-24089.357 | | E(HARM)=24.259 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=15.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-20998.327 grad(E)=1.046 E(BOND)=588.792 E(ANGL)=169.429 | | E(DIHE)=449.277 E(IMPR)=24.235 E(VDW )=1817.776 E(ELEC)=-24089.071 | | E(HARM)=24.138 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=15.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-21002.725 grad(E)=1.183 E(BOND)=588.671 E(ANGL)=173.751 | | E(DIHE)=449.804 E(IMPR)=24.961 E(VDW )=1812.265 E(ELEC)=-24096.586 | | E(HARM)=27.204 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=15.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-21003.117 grad(E)=0.891 E(BOND)=587.861 E(ANGL)=172.503 | | E(DIHE)=449.682 E(IMPR)=24.786 E(VDW )=1813.444 E(ELEC)=-24094.918 | | E(HARM)=26.480 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=15.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21007.340 grad(E)=0.681 E(BOND)=586.269 E(ANGL)=174.133 | | E(DIHE)=450.016 E(IMPR)=25.217 E(VDW )=1810.990 E(ELEC)=-24099.171 | | E(HARM)=28.283 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=15.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21007.549 grad(E)=0.833 E(BOND)=586.445 E(ANGL)=174.817 | | E(DIHE)=450.112 E(IMPR)=25.347 E(VDW )=1810.336 E(ELEC)=-24100.353 | | E(HARM)=28.814 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=15.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-21010.771 grad(E)=0.918 E(BOND)=587.357 E(ANGL)=177.663 | | E(DIHE)=450.611 E(IMPR)=25.911 E(VDW )=1808.491 E(ELEC)=-24108.452 | | E(HARM)=30.926 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=14.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-21010.867 grad(E)=0.781 E(BOND)=586.900 E(ANGL)=177.126 | | E(DIHE)=450.537 E(IMPR)=25.824 E(VDW )=1808.744 E(ELEC)=-24107.289 | | E(HARM)=30.608 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=14.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21014.099 grad(E)=0.690 E(BOND)=586.847 E(ANGL)=177.462 | | E(DIHE)=450.915 E(IMPR)=26.276 E(VDW )=1808.142 E(ELEC)=-24112.309 | | E(HARM)=32.166 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=14.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21014.140 grad(E)=0.770 E(BOND)=587.076 E(ANGL)=177.596 | | E(DIHE)=450.963 E(IMPR)=26.336 E(VDW )=1808.076 E(ELEC)=-24112.939 | | E(HARM)=32.372 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=14.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-21017.411 grad(E)=0.731 E(BOND)=587.709 E(ANGL)=178.454 | | E(DIHE)=451.228 E(IMPR)=26.993 E(VDW )=1807.980 E(ELEC)=-24119.581 | | E(HARM)=34.099 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=13.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21017.413 grad(E)=0.749 E(BOND)=587.776 E(ANGL)=178.494 | | E(DIHE)=451.235 E(IMPR)=27.010 E(VDW )=1807.980 E(ELEC)=-24119.746 | | E(HARM)=34.145 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=13.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-21020.177 grad(E)=0.787 E(BOND)=587.508 E(ANGL)=179.782 | | E(DIHE)=451.543 E(IMPR)=27.715 E(VDW )=1807.806 E(ELEC)=-24125.958 | | E(HARM)=35.937 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=13.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-21020.208 grad(E)=0.709 E(BOND)=587.355 E(ANGL)=179.594 | | E(DIHE)=451.513 E(IMPR)=27.644 E(VDW )=1807.814 E(ELEC)=-24125.364 | | E(HARM)=35.757 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=13.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-21023.052 grad(E)=0.582 E(BOND)=585.843 E(ANGL)=179.669 | | E(DIHE)=451.731 E(IMPR)=28.186 E(VDW )=1807.622 E(ELEC)=-24128.378 | | E(HARM)=37.209 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=13.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-21023.106 grad(E)=0.663 E(BOND)=585.822 E(ANGL)=179.785 | | E(DIHE)=451.767 E(IMPR)=28.277 E(VDW )=1807.604 E(ELEC)=-24128.853 | | E(HARM)=37.451 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=13.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-21024.890 grad(E)=0.805 E(BOND)=586.065 E(ANGL)=181.208 | | E(DIHE)=451.981 E(IMPR)=28.835 E(VDW )=1806.279 E(ELEC)=-24133.245 | | E(HARM)=38.947 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=13.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15090 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21063.837 grad(E)=0.842 E(BOND)=586.065 E(ANGL)=181.208 | | E(DIHE)=451.981 E(IMPR)=28.835 E(VDW )=1806.279 E(ELEC)=-24133.245 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=13.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-21059.559 grad(E)=2.173 E(BOND)=590.753 E(ANGL)=181.072 | | E(DIHE)=452.193 E(IMPR)=29.326 E(VDW )=1805.871 E(ELEC)=-24134.061 | | E(HARM)=0.064 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=13.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-21065.580 grad(E)=0.534 E(BOND)=585.166 E(ANGL)=180.634 | | E(DIHE)=452.050 E(IMPR)=29.002 E(VDW )=1806.116 E(ELEC)=-24133.529 | | E(HARM)=0.008 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=13.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21066.717 grad(E)=0.406 E(BOND)=585.328 E(ANGL)=180.921 | | E(DIHE)=452.105 E(IMPR)=29.227 E(VDW )=1805.747 E(ELEC)=-24135.083 | | E(HARM)=0.020 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=13.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-21067.432 grad(E)=0.618 E(BOND)=586.262 E(ANGL)=181.712 | | E(DIHE)=452.199 E(IMPR)=29.604 E(VDW )=1805.163 E(ELEC)=-24137.630 | | E(HARM)=0.059 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=13.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21069.665 grad(E)=0.541 E(BOND)=586.237 E(ANGL)=183.256 | | E(DIHE)=452.403 E(IMPR)=30.400 E(VDW )=1804.028 E(ELEC)=-24141.476 | | E(HARM)=0.186 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=13.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21069.766 grad(E)=0.664 E(BOND)=586.522 E(ANGL)=183.797 | | E(DIHE)=452.459 E(IMPR)=30.616 E(VDW )=1803.747 E(ELEC)=-24142.488 | | E(HARM)=0.235 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=13.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-21072.309 grad(E)=0.645 E(BOND)=586.145 E(ANGL)=186.697 | | E(DIHE)=452.763 E(IMPR)=31.806 E(VDW )=1802.265 E(ELEC)=-24148.210 | | E(HARM)=0.571 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=13.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-21072.328 grad(E)=0.704 E(BOND)=586.238 E(ANGL)=187.027 | | E(DIHE)=452.793 E(IMPR)=31.923 E(VDW )=1802.134 E(ELEC)=-24148.755 | | E(HARM)=0.613 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=13.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-21074.832 grad(E)=0.670 E(BOND)=586.033 E(ANGL)=190.659 | | E(DIHE)=453.128 E(IMPR)=33.429 E(VDW )=1800.947 E(ELEC)=-24155.751 | | E(HARM)=1.223 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=13.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21074.833 grad(E)=0.656 E(BOND)=586.002 E(ANGL)=190.567 | | E(DIHE)=453.121 E(IMPR)=33.395 E(VDW )=1800.970 E(ELEC)=-24155.599 | | E(HARM)=1.207 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=13.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-21077.087 grad(E)=0.609 E(BOND)=584.995 E(ANGL)=192.657 | | E(DIHE)=453.383 E(IMPR)=34.758 E(VDW )=1800.536 E(ELEC)=-24160.573 | | E(HARM)=1.918 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=13.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-21077.091 grad(E)=0.633 E(BOND)=585.007 E(ANGL)=192.757 | | E(DIHE)=453.393 E(IMPR)=34.813 E(VDW )=1800.522 E(ELEC)=-24160.769 | | E(HARM)=1.950 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=13.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-21079.472 grad(E)=0.562 E(BOND)=585.321 E(ANGL)=194.369 | | E(DIHE)=453.640 E(IMPR)=36.073 E(VDW )=1800.954 E(ELEC)=-24167.717 | | E(HARM)=2.819 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=13.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-21079.513 grad(E)=0.639 E(BOND)=585.564 E(ANGL)=194.687 | | E(DIHE)=453.678 E(IMPR)=36.267 E(VDW )=1801.031 E(ELEC)=-24168.762 | | E(HARM)=2.968 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=13.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-21081.529 grad(E)=0.761 E(BOND)=585.784 E(ANGL)=195.094 | | E(DIHE)=453.994 E(IMPR)=37.477 E(VDW )=1802.123 E(ELEC)=-24175.042 | | E(HARM)=4.205 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=12.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-21081.587 grad(E)=0.646 E(BOND)=585.551 E(ANGL)=194.959 | | E(DIHE)=453.948 E(IMPR)=37.300 E(VDW )=1801.957 E(ELEC)=-24174.142 | | E(HARM)=4.011 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=12.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-21083.984 grad(E)=0.559 E(BOND)=585.643 E(ANGL)=195.276 | | E(DIHE)=454.207 E(IMPR)=38.046 E(VDW )=1802.919 E(ELEC)=-24179.986 | | E(HARM)=5.188 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=12.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21084.043 grad(E)=0.651 E(BOND)=585.887 E(ANGL)=195.436 | | E(DIHE)=454.256 E(IMPR)=38.188 E(VDW )=1803.108 E(ELEC)=-24181.066 | | E(HARM)=5.429 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=12.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-21086.562 grad(E)=0.692 E(BOND)=586.399 E(ANGL)=195.437 | | E(DIHE)=454.482 E(IMPR)=38.823 E(VDW )=1803.976 E(ELEC)=-24187.139 | | E(HARM)=7.041 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=12.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21086.564 grad(E)=0.710 E(BOND)=586.450 E(ANGL)=195.454 | | E(DIHE)=454.489 E(IMPR)=38.841 E(VDW )=1804.001 E(ELEC)=-24187.302 | | E(HARM)=7.089 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=12.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-21089.249 grad(E)=0.660 E(BOND)=585.445 E(ANGL)=195.819 | | E(DIHE)=454.855 E(IMPR)=39.230 E(VDW )=1803.680 E(ELEC)=-24191.440 | | E(HARM)=8.985 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=12.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-21089.261 grad(E)=0.705 E(BOND)=585.476 E(ANGL)=195.892 | | E(DIHE)=454.881 E(IMPR)=39.259 E(VDW )=1803.663 E(ELEC)=-24191.729 | | E(HARM)=9.129 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=12.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-21092.070 grad(E)=0.625 E(BOND)=585.742 E(ANGL)=196.879 | | E(DIHE)=455.160 E(IMPR)=39.465 E(VDW )=1801.900 E(ELEC)=-24196.856 | | E(HARM)=11.393 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=12.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21092.080 grad(E)=0.662 E(BOND)=585.846 E(ANGL)=196.980 | | E(DIHE)=455.178 E(IMPR)=39.480 E(VDW )=1801.795 E(ELEC)=-24197.175 | | E(HARM)=11.546 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=12.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-21094.284 grad(E)=0.708 E(BOND)=586.165 E(ANGL)=197.417 | | E(DIHE)=455.486 E(IMPR)=39.612 E(VDW )=1799.149 E(ELEC)=-24200.264 | | E(HARM)=13.867 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=12.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-21094.313 grad(E)=0.632 E(BOND)=585.970 E(ANGL)=197.312 | | E(DIHE)=455.454 E(IMPR)=39.596 E(VDW )=1799.412 E(ELEC)=-24199.947 | | E(HARM)=13.614 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=12.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-21096.211 grad(E)=0.498 E(BOND)=586.047 E(ANGL)=198.623 | | E(DIHE)=455.812 E(IMPR)=39.655 E(VDW )=1797.142 E(ELEC)=-24203.401 | | E(HARM)=15.606 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=12.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21096.220 grad(E)=0.465 E(BOND)=585.973 E(ANGL)=198.509 | | E(DIHE)=455.790 E(IMPR)=39.650 E(VDW )=1797.279 E(ELEC)=-24203.186 | | E(HARM)=15.475 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=12.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-21097.301 grad(E)=0.441 E(BOND)=585.011 E(ANGL)=199.332 | | E(DIHE)=455.885 E(IMPR)=39.698 E(VDW )=1796.034 E(ELEC)=-24204.177 | | E(HARM)=16.464 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=12.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21097.304 grad(E)=0.461 E(BOND)=584.997 E(ANGL)=199.382 | | E(DIHE)=455.889 E(IMPR)=39.701 E(VDW )=1795.979 E(ELEC)=-24204.223 | | E(HARM)=16.511 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=12.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-21098.398 grad(E)=0.379 E(BOND)=585.258 E(ANGL)=201.202 | | E(DIHE)=456.083 E(IMPR)=39.775 E(VDW )=1794.762 E(ELEC)=-24207.540 | | E(HARM)=17.482 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=12.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21098.399 grad(E)=0.391 E(BOND)=585.286 E(ANGL)=201.272 | | E(DIHE)=456.090 E(IMPR)=39.777 E(VDW )=1794.723 E(ELEC)=-24207.649 | | E(HARM)=17.515 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=12.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-21099.263 grad(E)=0.408 E(BOND)=584.633 E(ANGL)=201.352 | | E(DIHE)=456.188 E(IMPR)=39.843 E(VDW )=1794.534 E(ELEC)=-24208.615 | | E(HARM)=18.133 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=12.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21099.271 grad(E)=0.448 E(BOND)=584.617 E(ANGL)=201.382 | | E(DIHE)=456.198 E(IMPR)=39.850 E(VDW )=1794.517 E(ELEC)=-24208.714 | | E(HARM)=18.199 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=12.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21100.312 grad(E)=0.311 E(BOND)=584.821 E(ANGL)=201.392 | | E(DIHE)=456.314 E(IMPR)=40.006 E(VDW )=1793.953 E(ELEC)=-24210.343 | | E(HARM)=18.853 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=12.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21100.353 grad(E)=0.371 E(BOND)=584.979 E(ANGL)=201.459 | | E(DIHE)=456.343 E(IMPR)=40.048 E(VDW )=1793.825 E(ELEC)=-24210.737 | | E(HARM)=19.020 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=12.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-21101.124 grad(E)=0.376 E(BOND)=585.792 E(ANGL)=200.106 | | E(DIHE)=456.470 E(IMPR)=40.322 E(VDW )=1793.448 E(ELEC)=-24211.560 | | E(HARM)=19.545 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=12.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-21101.125 grad(E)=0.391 E(BOND)=585.847 E(ANGL)=200.056 | | E(DIHE)=456.476 E(IMPR)=40.334 E(VDW )=1793.433 E(ELEC)=-24211.596 | | E(HARM)=19.568 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=12.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-21101.756 grad(E)=0.365 E(BOND)=585.924 E(ANGL)=197.730 | | E(DIHE)=456.568 E(IMPR)=40.693 E(VDW )=1793.437 E(ELEC)=-24211.040 | | E(HARM)=20.049 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=12.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5030 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44005 6.62790 -22.56626 velocity [A/ps] : -0.00374 0.01793 -0.00301 ang. mom. [amu A/ps] : -4301.10945-168932.48110 4851.69096 kin. ener. [Kcal/mol] : 0.10356 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44005 6.62790 -22.56626 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19642.377 E(kin)=1479.427 temperature=98.672 | | Etotal =-21121.805 grad(E)=0.414 E(BOND)=585.924 E(ANGL)=197.730 | | E(DIHE)=456.568 E(IMPR)=40.693 E(VDW )=1793.437 E(ELEC)=-24211.040 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=12.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17845.484 E(kin)=1233.343 temperature=82.259 | | Etotal =-19078.826 grad(E)=16.564 E(BOND)=1103.764 E(ANGL)=577.905 | | E(DIHE)=471.236 E(IMPR)=56.307 E(VDW )=1781.477 E(ELEC)=-23464.769 | | E(HARM)=377.455 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=14.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18597.339 E(kin)=1206.414 temperature=80.463 | | Etotal =-19803.752 grad(E)=12.959 E(BOND)=880.247 E(ANGL)=449.408 | | E(DIHE)=462.316 E(IMPR)=50.426 E(VDW )=1833.495 E(ELEC)=-23813.407 | | E(HARM)=315.325 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=15.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=575.837 E(kin)=157.540 temperature=10.507 | | Etotal =504.276 grad(E)=2.589 E(BOND)=98.506 E(ANGL)=89.118 | | E(DIHE)=4.028 E(IMPR)=4.473 E(VDW )=36.568 E(ELEC)=262.566 | | E(HARM)=133.767 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=1.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18153.149 E(kin)=1541.163 temperature=102.790 | | Etotal =-19694.312 grad(E)=15.242 E(BOND)=878.800 E(ANGL)=534.890 | | E(DIHE)=489.952 E(IMPR)=52.305 E(VDW )=1876.918 E(ELEC)=-23872.976 | | E(HARM)=324.543 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=18.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17937.705 E(kin)=1561.917 temperature=104.174 | | Etotal =-19499.622 grad(E)=14.763 E(BOND)=945.587 E(ANGL)=520.630 | | E(DIHE)=481.621 E(IMPR)=56.575 E(VDW )=1819.304 E(ELEC)=-23698.667 | | E(HARM)=355.351 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=16.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.834 E(kin)=136.938 temperature=9.133 | | Etotal =202.729 grad(E)=1.817 E(BOND)=92.217 E(ANGL)=67.150 | | E(DIHE)=6.639 E(IMPR)=1.923 E(VDW )=31.577 E(ELEC)=139.599 | | E(HARM)=28.753 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=1.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18267.522 E(kin)=1384.165 temperature=92.319 | | Etotal =-19651.687 grad(E)=13.861 E(BOND)=912.917 E(ANGL)=485.019 | | E(DIHE)=471.969 E(IMPR)=53.500 E(VDW )=1826.399 E(ELEC)=-23756.037 | | E(HARM)=335.338 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=15.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=533.376 E(kin)=231.044 temperature=15.410 | | Etotal =413.304 grad(E)=2.412 E(BOND)=100.851 E(ANGL)=86.566 | | E(DIHE)=11.105 E(IMPR)=4.616 E(VDW )=34.893 E(ELEC)=217.958 | | E(HARM)=98.796 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=1.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18003.880 E(kin)=1520.377 temperature=101.403 | | Etotal =-19524.257 grad(E)=14.311 E(BOND)=940.531 E(ANGL)=502.249 | | E(DIHE)=494.900 E(IMPR)=56.226 E(VDW )=1846.126 E(ELEC)=-23739.376 | | E(HARM)=355.349 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=15.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18082.200 E(kin)=1474.240 temperature=98.326 | | Etotal =-19556.440 grad(E)=14.409 E(BOND)=941.844 E(ANGL)=504.110 | | E(DIHE)=494.107 E(IMPR)=52.973 E(VDW )=1874.765 E(ELEC)=-23793.248 | | E(HARM)=347.738 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=16.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.106 E(kin)=93.440 temperature=6.232 | | Etotal =105.339 grad(E)=1.378 E(BOND)=75.481 E(ANGL)=40.985 | | E(DIHE)=1.962 E(IMPR)=1.146 E(VDW )=12.360 E(ELEC)=34.210 | | E(HARM)=17.433 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=1.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18205.748 E(kin)=1414.190 temperature=94.321 | | Etotal =-19619.938 grad(E)=14.044 E(BOND)=922.559 E(ANGL)=491.383 | | E(DIHE)=479.348 E(IMPR)=53.324 E(VDW )=1842.521 E(ELEC)=-23768.441 | | E(HARM)=339.472 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=16.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=445.485 E(kin)=200.751 temperature=13.389 | | Etotal =345.825 grad(E)=2.139 E(BOND)=94.158 E(ANGL)=75.078 | | E(DIHE)=13.871 E(IMPR)=3.834 E(VDW )=37.181 E(ELEC)=179.912 | | E(HARM)=81.502 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=1.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18089.348 E(kin)=1491.758 temperature=99.495 | | Etotal =-19581.106 grad(E)=14.381 E(BOND)=910.320 E(ANGL)=492.077 | | E(DIHE)=483.078 E(IMPR)=54.530 E(VDW )=1816.860 E(ELEC)=-23709.544 | | E(HARM)=350.756 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=16.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18046.896 E(kin)=1514.617 temperature=101.019 | | Etotal =-19561.513 grad(E)=14.495 E(BOND)=924.054 E(ANGL)=508.499 | | E(DIHE)=490.508 E(IMPR)=56.908 E(VDW )=1841.689 E(ELEC)=-23757.030 | | E(HARM)=355.020 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=15.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.024 E(kin)=64.611 temperature=4.309 | | Etotal =62.897 grad(E)=0.728 E(BOND)=54.210 E(ANGL)=21.319 | | E(DIHE)=3.560 E(IMPR)=1.392 E(VDW )=8.781 E(ELEC)=34.969 | | E(HARM)=4.570 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=1.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18166.035 E(kin)=1439.297 temperature=95.996 | | Etotal =-19605.332 grad(E)=14.156 E(BOND)=922.933 E(ANGL)=495.662 | | E(DIHE)=482.138 E(IMPR)=54.220 E(VDW )=1842.313 E(ELEC)=-23765.588 | | E(HARM)=343.359 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=15.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=392.040 E(kin)=182.100 temperature=12.145 | | Etotal =302.201 grad(E)=1.898 E(BOND)=85.932 E(ANGL)=66.303 | | E(DIHE)=13.070 E(IMPR)=3.731 E(VDW )=32.500 E(ELEC)=156.864 | | E(HARM)=70.940 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=1.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44297 6.62782 -22.56561 velocity [A/ps] : 0.03101 0.01062 -0.01197 ang. mom. [amu A/ps] : 68010.29307 -89762.10888 -44300.41509 kin. ener. [Kcal/mol] : 0.36602 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44297 6.62782 -22.56561 velocity [A/ps] : -0.01177 0.01170 -0.03477 ang. mom. [amu A/ps] : 56583.14891 12626.18720 -85766.02300 kin. ener. [Kcal/mol] : 0.44604 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44297 6.62782 -22.56561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16930.547 E(kin)=3001.314 temperature=200.176 | | Etotal =-19931.861 grad(E)=13.979 E(BOND)=910.320 E(ANGL)=492.077 | | E(DIHE)=483.078 E(IMPR)=54.530 E(VDW )=1816.860 E(ELEC)=-23709.544 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=16.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14762.260 E(kin)=2827.022 temperature=188.552 | | Etotal =-17589.282 grad(E)=22.963 E(BOND)=1510.525 E(ANGL)=950.970 | | E(DIHE)=491.436 E(IMPR)=64.634 E(VDW )=1813.092 E(ELEC)=-23104.979 | | E(HARM)=661.672 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=19.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15626.197 E(kin)=2643.584 temperature=176.317 | | Etotal =-18269.781 grad(E)=20.464 E(BOND)=1297.282 E(ANGL)=814.432 | | E(DIHE)=487.991 E(IMPR)=61.365 E(VDW )=1844.152 E(ELEC)=-23389.357 | | E(HARM)=588.033 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=21.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=718.346 E(kin)=200.490 temperature=13.372 | | Etotal =607.996 grad(E)=1.900 E(BOND)=108.051 E(ANGL)=104.187 | | E(DIHE)=2.302 E(IMPR)=3.323 E(VDW )=44.274 E(ELEC)=253.222 | | E(HARM)=233.562 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=1.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15000.636 E(kin)=3037.283 temperature=202.575 | | Etotal =-18037.919 grad(E)=22.524 E(BOND)=1394.450 E(ANGL)=899.069 | | E(DIHE)=492.580 E(IMPR)=68.961 E(VDW )=1925.749 E(ELEC)=-23493.133 | | E(HARM)=647.231 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=21.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14831.311 E(kin)=3044.723 temperature=203.071 | | Etotal =-17876.033 grad(E)=22.020 E(BOND)=1403.347 E(ANGL)=888.622 | | E(DIHE)=492.591 E(IMPR)=64.751 E(VDW )=1870.719 E(ELEC)=-23278.527 | | E(HARM)=656.773 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=20.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.882 E(kin)=100.708 temperature=6.717 | | Etotal =150.235 grad(E)=1.174 E(BOND)=80.379 E(ANGL)=67.542 | | E(DIHE)=1.784 E(IMPR)=1.924 E(VDW )=29.324 E(ELEC)=121.142 | | E(HARM)=11.498 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=1.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15228.754 E(kin)=2844.154 temperature=189.694 | | Etotal =-18072.907 grad(E)=21.242 E(BOND)=1350.315 E(ANGL)=851.527 | | E(DIHE)=490.291 E(IMPR)=63.058 E(VDW )=1857.436 E(ELEC)=-23333.942 | | E(HARM)=622.403 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=20.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=648.587 E(kin)=255.729 temperature=17.056 | | Etotal =484.638 grad(E)=1.761 E(BOND)=108.997 E(ANGL)=95.312 | | E(DIHE)=3.087 E(IMPR)=3.200 E(VDW )=39.831 E(ELEC)=206.080 | | E(HARM)=168.887 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=1.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14853.962 E(kin)=2956.660 temperature=197.198 | | Etotal =-17810.622 grad(E)=21.973 E(BOND)=1397.891 E(ANGL)=874.024 | | E(DIHE)=499.190 E(IMPR)=61.298 E(VDW )=1915.030 E(ELEC)=-23275.941 | | E(HARM)=691.313 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=21.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14957.719 E(kin)=2971.140 temperature=198.164 | | Etotal =-17928.859 grad(E)=21.784 E(BOND)=1390.766 E(ANGL)=861.027 | | E(DIHE)=495.897 E(IMPR)=63.958 E(VDW )=1859.899 E(ELEC)=-23301.339 | | E(HARM)=672.651 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=23.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.936 E(kin)=81.134 temperature=5.411 | | Etotal =104.491 grad(E)=0.999 E(BOND)=77.013 E(ANGL)=51.512 | | E(DIHE)=1.590 E(IMPR)=2.261 E(VDW )=38.443 E(ELEC)=73.078 | | E(HARM)=19.952 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=0.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15138.409 E(kin)=2886.482 temperature=192.517 | | Etotal =-18024.891 grad(E)=21.423 E(BOND)=1363.799 E(ANGL)=854.693 | | E(DIHE)=492.159 E(IMPR)=63.358 E(VDW )=1858.257 E(ELEC)=-23323.074 | | E(HARM)=639.152 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=21.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=545.720 E(kin)=222.207 temperature=14.820 | | Etotal =405.997 grad(E)=1.570 E(BOND)=101.296 E(ANGL)=83.432 | | E(DIHE)=3.766 E(IMPR)=2.951 E(VDW )=39.391 E(ELEC)=174.153 | | E(HARM)=140.389 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=1.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15043.248 E(kin)=3182.793 temperature=212.280 | | Etotal =-18226.042 grad(E)=20.287 E(BOND)=1271.835 E(ANGL)=793.443 | | E(DIHE)=488.043 E(IMPR)=56.814 E(VDW )=1865.416 E(ELEC)=-23353.967 | | E(HARM)=624.987 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=22.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14921.416 E(kin)=3036.288 temperature=202.509 | | Etotal =-17957.703 grad(E)=21.814 E(BOND)=1385.602 E(ANGL)=873.577 | | E(DIHE)=494.476 E(IMPR)=63.313 E(VDW )=1878.353 E(ELEC)=-23348.331 | | E(HARM)=671.695 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=18.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.935 E(kin)=67.899 temperature=4.529 | | Etotal =98.932 grad(E)=0.774 E(BOND)=72.434 E(ANGL)=38.419 | | E(DIHE)=2.573 E(IMPR)=3.217 E(VDW )=18.455 E(ELEC)=67.668 | | E(HARM)=13.824 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=3.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15084.161 E(kin)=2923.934 temperature=195.015 | | Etotal =-18008.094 grad(E)=21.521 E(BOND)=1369.249 E(ANGL)=859.414 | | E(DIHE)=492.739 E(IMPR)=63.347 E(VDW )=1863.281 E(ELEC)=-23329.388 | | E(HARM)=647.288 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=20.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=482.758 E(kin)=205.894 temperature=13.732 | | Etotal =356.256 grad(E)=1.424 E(BOND)=95.375 E(ANGL)=75.210 | | E(DIHE)=3.647 E(IMPR)=3.020 E(VDW )=36.395 E(ELEC)=154.955 | | E(HARM)=122.589 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=2.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44489 6.62529 -22.56650 velocity [A/ps] : 0.03178 -0.01724 0.01788 ang. mom. [amu A/ps] : 50012.03883 -27476.97695 -45527.21506 kin. ener. [Kcal/mol] : 0.48905 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44489 6.62529 -22.56650 velocity [A/ps] : 0.04298 -0.00241 0.00585 ang. mom. [amu A/ps] : 222117.73948-212146.98122 -97551.01730 kin. ener. [Kcal/mol] : 0.56722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44489 6.62529 -22.56650 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14398.842 E(kin)=4452.186 temperature=296.944 | | Etotal =-18851.029 grad(E)=19.879 E(BOND)=1271.835 E(ANGL)=793.443 | | E(DIHE)=488.043 E(IMPR)=56.814 E(VDW )=1865.416 E(ELEC)=-23353.967 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=22.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11570.133 E(kin)=4245.820 temperature=283.180 | | Etotal =-15815.953 grad(E)=28.205 E(BOND)=2045.583 E(ANGL)=1328.619 | | E(DIHE)=516.105 E(IMPR)=76.314 E(VDW )=1826.211 E(ELEC)=-22691.820 | | E(HARM)=1045.010 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=29.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12735.758 E(kin)=4032.789 temperature=268.972 | | Etotal =-16768.547 grad(E)=25.641 E(BOND)=1720.653 E(ANGL)=1136.879 | | E(DIHE)=500.164 E(IMPR)=64.252 E(VDW )=1905.986 E(ELEC)=-22978.003 | | E(HARM)=849.143 E(CDIH)=7.209 E(NCS )=0.000 E(NOE )=25.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=933.015 E(kin)=234.341 temperature=15.630 | | Etotal =806.456 grad(E)=1.799 E(BOND)=147.673 E(ANGL)=125.991 | | E(DIHE)=8.431 E(IMPR)=5.794 E(VDW )=62.211 E(ELEC)=305.595 | | E(HARM)=344.002 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=1.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11788.264 E(kin)=4501.798 temperature=300.253 | | Etotal =-16290.062 grad(E)=28.002 E(BOND)=1919.698 E(ANGL)=1317.243 | | E(DIHE)=515.233 E(IMPR)=81.032 E(VDW )=1906.174 E(ELEC)=-22984.247 | | E(HARM)=931.423 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=20.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11570.528 E(kin)=4541.802 temperature=302.921 | | Etotal =-16112.329 grad(E)=27.483 E(BOND)=1887.724 E(ANGL)=1272.587 | | E(DIHE)=514.816 E(IMPR)=78.706 E(VDW )=1859.449 E(ELEC)=-22730.587 | | E(HARM)=972.729 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=24.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.786 E(kin)=126.947 temperature=8.467 | | Etotal =190.922 grad(E)=0.989 E(BOND)=102.584 E(ANGL)=71.364 | | E(DIHE)=1.465 E(IMPR)=3.302 E(VDW )=26.580 E(ELEC)=133.589 | | E(HARM)=42.510 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12153.143 E(kin)=4287.295 temperature=285.946 | | Etotal =-16440.438 grad(E)=26.562 E(BOND)=1804.189 E(ANGL)=1204.733 | | E(DIHE)=507.490 E(IMPR)=71.479 E(VDW )=1882.717 E(ELEC)=-22854.295 | | E(HARM)=910.936 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=24.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=884.236 E(kin)=316.685 temperature=21.122 | | Etotal =671.615 grad(E)=1.719 E(BOND)=152.130 E(ANGL)=122.831 | | E(DIHE)=9.502 E(IMPR)=8.629 E(VDW )=53.196 E(ELEC)=266.309 | | E(HARM)=252.766 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11714.211 E(kin)=4422.087 temperature=294.936 | | Etotal =-16136.297 grad(E)=27.354 E(BOND)=1860.870 E(ANGL)=1234.297 | | E(DIHE)=506.073 E(IMPR)=70.657 E(VDW )=1931.332 E(ELEC)=-22752.159 | | E(HARM)=979.682 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=21.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11786.156 E(kin)=4482.410 temperature=298.960 | | Etotal =-16268.566 grad(E)=27.108 E(BOND)=1848.831 E(ANGL)=1232.567 | | E(DIHE)=508.378 E(IMPR)=73.528 E(VDW )=1923.973 E(ELEC)=-22852.421 | | E(HARM)=967.357 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=21.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.556 E(kin)=103.413 temperature=6.897 | | Etotal =111.312 grad(E)=1.013 E(BOND)=102.506 E(ANGL)=60.830 | | E(DIHE)=3.805 E(IMPR)=4.115 E(VDW )=37.283 E(ELEC)=69.870 | | E(HARM)=18.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12030.814 E(kin)=4352.334 temperature=290.284 | | Etotal =-16383.147 grad(E)=26.744 E(BOND)=1819.069 E(ANGL)=1214.011 | | E(DIHE)=507.786 E(IMPR)=72.162 E(VDW )=1896.469 E(ELEC)=-22853.670 | | E(HARM)=929.743 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=23.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=742.637 E(kin)=280.863 temperature=18.733 | | Etotal =558.037 grad(E)=1.542 E(BOND)=139.192 E(ANGL)=107.070 | | E(DIHE)=8.074 E(IMPR)=7.498 E(VDW )=52.231 E(ELEC)=221.153 | | E(HARM)=208.349 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=2.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11888.420 E(kin)=4736.680 temperature=315.919 | | Etotal =-16625.099 grad(E)=25.480 E(BOND)=1699.543 E(ANGL)=1123.005 | | E(DIHE)=493.855 E(IMPR)=70.858 E(VDW )=1898.920 E(ELEC)=-22873.496 | | E(HARM)=924.203 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=28.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11746.856 E(kin)=4534.731 temperature=302.449 | | Etotal =-16281.587 grad(E)=27.137 E(BOND)=1853.425 E(ANGL)=1228.567 | | E(DIHE)=499.719 E(IMPR)=74.569 E(VDW )=1915.648 E(ELEC)=-22850.522 | | E(HARM)=966.128 E(CDIH)=9.180 E(NCS )=0.000 E(NOE )=21.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.506 E(kin)=81.776 temperature=5.454 | | Etotal =114.316 grad(E)=0.819 E(BOND)=99.287 E(ANGL)=50.425 | | E(DIHE)=3.323 E(IMPR)=2.727 E(VDW )=16.615 E(ELEC)=85.375 | | E(HARM)=15.251 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=7.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11959.824 E(kin)=4397.933 temperature=293.325 | | Etotal =-16357.757 grad(E)=26.842 E(BOND)=1827.658 E(ANGL)=1217.650 | | E(DIHE)=505.769 E(IMPR)=72.764 E(VDW )=1901.264 E(ELEC)=-22852.883 | | E(HARM)=938.839 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=23.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=655.316 E(kin)=258.984 temperature=17.273 | | Etotal =488.626 grad(E)=1.407 E(BOND)=131.212 E(ANGL)=96.298 | | E(DIHE)=7.991 E(IMPR)=6.717 E(VDW )=46.734 E(ELEC)=196.228 | | E(HARM)=181.282 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=4.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44344 6.62311 -22.56596 velocity [A/ps] : -0.01840 -0.02151 0.00017 ang. mom. [amu A/ps] : 49543.89094-135282.18262 31520.05754 kin. ener. [Kcal/mol] : 0.24084 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44344 6.62311 -22.56596 velocity [A/ps] : -0.02940 -0.06779 0.03002 ang. mom. [amu A/ps] :-152205.63091 136906.64495 76586.39595 kin. ener. [Kcal/mol] : 1.91164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44344 6.62311 -22.56596 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11589.877 E(kin)=5959.426 temperature=397.471 | | Etotal =-17549.303 grad(E)=24.983 E(BOND)=1699.543 E(ANGL)=1123.005 | | E(DIHE)=493.855 E(IMPR)=70.858 E(VDW )=1898.920 E(ELEC)=-22873.496 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=28.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8262.847 E(kin)=5810.021 temperature=387.506 | | Etotal =-14072.868 grad(E)=31.621 E(BOND)=2410.388 E(ANGL)=1590.604 | | E(DIHE)=509.186 E(IMPR)=81.891 E(VDW )=1719.062 E(ELEC)=-21858.746 | | E(HARM)=1433.760 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=34.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9708.982 E(kin)=5448.894 temperature=363.421 | | Etotal =-15157.875 grad(E)=29.669 E(BOND)=2135.475 E(ANGL)=1452.123 | | E(DIHE)=503.164 E(IMPR)=76.668 E(VDW )=1831.207 E(ELEC)=-22345.967 | | E(HARM)=1149.467 E(CDIH)=11.431 E(NCS )=0.000 E(NOE )=28.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1105.945 E(kin)=244.895 temperature=16.334 | | Etotal =989.586 grad(E)=1.642 E(BOND)=143.984 E(ANGL)=137.116 | | E(DIHE)=4.111 E(IMPR)=4.684 E(VDW )=116.075 E(ELEC)=379.380 | | E(HARM)=483.775 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=5.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8588.883 E(kin)=5998.124 temperature=400.052 | | Etotal =-14587.007 grad(E)=31.790 E(BOND)=2330.905 E(ANGL)=1671.816 | | E(DIHE)=522.296 E(IMPR)=83.041 E(VDW )=2001.638 E(ELEC)=-22499.566 | | E(HARM)=1272.669 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=26.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8292.079 E(kin)=6057.693 temperature=404.025 | | Etotal =-14349.773 grad(E)=31.586 E(BOND)=2339.108 E(ANGL)=1611.677 | | E(DIHE)=515.598 E(IMPR)=82.915 E(VDW )=1825.181 E(ELEC)=-22073.591 | | E(HARM)=1311.087 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=28.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.692 E(kin)=113.151 temperature=7.547 | | Etotal =221.465 grad(E)=0.671 E(BOND)=95.800 E(ANGL)=57.093 | | E(DIHE)=3.592 E(IMPR)=2.522 E(VDW )=85.410 E(ELEC)=235.227 | | E(HARM)=48.568 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=4.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9000.531 E(kin)=5753.293 temperature=383.723 | | Etotal =-14753.824 grad(E)=30.627 E(BOND)=2237.291 E(ANGL)=1531.900 | | E(DIHE)=509.381 E(IMPR)=79.792 E(VDW )=1828.194 E(ELEC)=-22209.779 | | E(HARM)=1230.277 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=28.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1060.934 E(kin)=359.232 temperature=23.959 | | Etotal =823.056 grad(E)=1.578 E(BOND)=159.126 E(ANGL)=131.889 | | E(DIHE)=7.318 E(IMPR)=4.889 E(VDW )=101.947 E(ELEC)=343.770 | | E(HARM)=353.170 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8408.700 E(kin)=5933.912 temperature=395.769 | | Etotal =-14342.612 grad(E)=31.431 E(BOND)=2293.575 E(ANGL)=1607.897 | | E(DIHE)=519.633 E(IMPR)=83.887 E(VDW )=1822.168 E(ELEC)=-22063.544 | | E(HARM)=1353.362 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=32.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8576.970 E(kin)=5963.720 temperature=397.757 | | Etotal =-14540.689 grad(E)=31.189 E(BOND)=2299.276 E(ANGL)=1564.045 | | E(DIHE)=521.830 E(IMPR)=82.440 E(VDW )=1905.763 E(ELEC)=-22238.069 | | E(HARM)=1285.403 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=28.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.561 E(kin)=83.451 temperature=5.566 | | Etotal =133.498 grad(E)=0.662 E(BOND)=70.383 E(ANGL)=55.936 | | E(DIHE)=2.325 E(IMPR)=3.447 E(VDW )=50.632 E(ELEC)=100.667 | | E(HARM)=36.831 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8859.344 E(kin)=5823.435 temperature=388.401 | | Etotal =-14682.779 grad(E)=30.814 E(BOND)=2257.953 E(ANGL)=1542.615 | | E(DIHE)=513.530 E(IMPR)=80.674 E(VDW )=1854.050 E(ELEC)=-22219.209 | | E(HARM)=1248.652 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=28.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=890.119 E(kin)=313.357 temperature=20.900 | | Etotal =683.849 grad(E)=1.370 E(BOND)=139.233 E(ANGL)=113.442 | | E(DIHE)=8.482 E(IMPR)=4.632 E(VDW )=95.501 E(ELEC)=286.951 | | E(HARM)=290.310 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8635.273 E(kin)=6213.556 temperature=414.421 | | Etotal =-14848.829 grad(E)=29.932 E(BOND)=2154.476 E(ANGL)=1487.185 | | E(DIHE)=504.350 E(IMPR)=81.866 E(VDW )=1844.542 E(ELEC)=-22165.211 | | E(HARM)=1200.415 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=28.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8461.007 E(kin)=6042.204 temperature=402.992 | | Etotal =-14503.211 grad(E)=31.288 E(BOND)=2301.220 E(ANGL)=1596.795 | | E(DIHE)=512.804 E(IMPR)=83.547 E(VDW )=1874.157 E(ELEC)=-22204.440 | | E(HARM)=1291.655 E(CDIH)=11.274 E(NCS )=0.000 E(NOE )=29.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.273 E(kin)=87.145 temperature=5.812 | | Etotal =144.413 grad(E)=0.732 E(BOND)=97.637 E(ANGL)=50.730 | | E(DIHE)=3.690 E(IMPR)=3.799 E(VDW )=26.279 E(ELEC)=90.251 | | E(HARM)=56.230 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8759.760 E(kin)=5878.128 temperature=392.049 | | Etotal =-14637.887 grad(E)=30.933 E(BOND)=2268.770 E(ANGL)=1556.160 | | E(DIHE)=513.349 E(IMPR)=81.393 E(VDW )=1859.077 E(ELEC)=-22215.517 | | E(HARM)=1259.403 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=28.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=791.273 E(kin)=290.718 temperature=19.390 | | Etotal =601.661 grad(E)=1.259 E(BOND)=131.429 E(ANGL)=104.142 | | E(DIHE)=7.580 E(IMPR)=4.610 E(VDW )=84.195 E(ELEC)=252.652 | | E(HARM)=253.668 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=4.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44287 6.62493 -22.57014 velocity [A/ps] : 0.07157 0.05322 0.05528 ang. mom. [amu A/ps] :-218508.85525 140154.22611 9327.47650 kin. ener. [Kcal/mol] : 3.30913 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1927 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44287 6.62493 -22.57014 velocity [A/ps] : 0.04679 -0.03345 -0.03375 ang. mom. [amu A/ps] : -52302.56173 8288.98746 21162.34586 kin. ener. [Kcal/mol] : 1.33681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44287 6.62493 -22.57014 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8509.497 E(kin)=7539.747 temperature=502.873 | | Etotal =-16049.243 grad(E)=29.370 E(BOND)=2154.476 E(ANGL)=1487.185 | | E(DIHE)=504.350 E(IMPR)=81.866 E(VDW )=1844.542 E(ELEC)=-22165.211 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=28.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4965.372 E(kin)=7290.853 temperature=486.272 | | Etotal =-12256.224 grad(E)=35.602 E(BOND)=2972.537 E(ANGL)=1862.269 | | E(DIHE)=515.260 E(IMPR)=95.809 E(VDW )=1712.413 E(ELEC)=-21303.758 | | E(HARM)=1829.790 E(CDIH)=20.421 E(NCS )=0.000 E(NOE )=39.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6539.558 E(kin)=6909.957 temperature=460.868 | | Etotal =-13449.515 grad(E)=33.709 E(BOND)=2635.097 E(ANGL)=1807.104 | | E(DIHE)=508.503 E(IMPR)=84.423 E(VDW )=1862.730 E(ELEC)=-21798.529 | | E(HARM)=1406.979 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=31.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1183.536 E(kin)=254.237 temperature=16.957 | | Etotal =1075.570 grad(E)=1.563 E(BOND)=176.004 E(ANGL)=129.429 | | E(DIHE)=2.022 E(IMPR)=4.078 E(VDW )=115.827 E(ELEC)=340.313 | | E(HARM)=608.842 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5285.961 E(kin)=7566.792 temperature=504.676 | | Etotal =-12852.754 grad(E)=35.528 E(BOND)=2840.241 E(ANGL)=1965.088 | | E(DIHE)=516.771 E(IMPR)=89.008 E(VDW )=1889.363 E(ELEC)=-21755.152 | | E(HARM)=1566.258 E(CDIH)=12.805 E(NCS )=0.000 E(NOE )=22.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5018.578 E(kin)=7558.377 temperature=504.115 | | Etotal =-12576.955 grad(E)=35.511 E(BOND)=2866.456 E(ANGL)=1950.183 | | E(DIHE)=517.067 E(IMPR)=96.703 E(VDW )=1748.128 E(ELEC)=-21415.184 | | E(HARM)=1617.699 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=29.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.991 E(kin)=110.191 temperature=7.349 | | Etotal =217.444 grad(E)=0.538 E(BOND)=110.833 E(ANGL)=66.427 | | E(DIHE)=3.856 E(IMPR)=3.416 E(VDW )=76.543 E(ELEC)=157.667 | | E(HARM)=97.435 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=6.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5779.068 E(kin)=7234.167 temperature=482.492 | | Etotal =-13013.235 grad(E)=34.610 E(BOND)=2750.776 E(ANGL)=1878.644 | | E(DIHE)=512.785 E(IMPR)=90.563 E(VDW )=1805.429 E(ELEC)=-21606.856 | | E(HARM)=1512.339 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=30.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1136.522 E(kin)=378.816 temperature=25.266 | | Etotal =890.172 grad(E)=1.476 E(BOND)=187.116 E(ANGL)=125.300 | | E(DIHE)=5.274 E(IMPR)=7.201 E(VDW )=113.670 E(ELEC)=327.222 | | E(HARM)=448.544 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=6.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5312.522 E(kin)=7373.146 temperature=491.761 | | Etotal =-12685.668 grad(E)=35.442 E(BOND)=2763.541 E(ANGL)=1964.436 | | E(DIHE)=530.273 E(IMPR)=94.430 E(VDW )=1798.441 E(ELEC)=-21486.503 | | E(HARM)=1611.384 E(CDIH)=11.105 E(NCS )=0.000 E(NOE )=27.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5363.413 E(kin)=7494.886 temperature=499.880 | | Etotal =-12858.299 grad(E)=35.043 E(BOND)=2801.233 E(ANGL)=1925.214 | | E(DIHE)=520.466 E(IMPR)=90.560 E(VDW )=1849.583 E(ELEC)=-21660.226 | | E(HARM)=1572.300 E(CDIH)=14.217 E(NCS )=0.000 E(NOE )=28.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.733 E(kin)=85.488 temperature=5.702 | | Etotal =92.873 grad(E)=0.539 E(BOND)=99.465 E(ANGL)=61.367 | | E(DIHE)=4.463 E(IMPR)=2.161 E(VDW )=46.189 E(ELEC)=97.662 | | E(HARM)=15.410 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=7.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5640.516 E(kin)=7321.073 temperature=488.288 | | Etotal =-12961.589 grad(E)=34.754 E(BOND)=2767.595 E(ANGL)=1894.167 | | E(DIHE)=515.345 E(IMPR)=90.562 E(VDW )=1820.147 E(ELEC)=-21624.646 | | E(HARM)=1532.326 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=29.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=948.749 E(kin)=336.465 temperature=22.441 | | Etotal =732.448 grad(E)=1.261 E(BOND)=164.940 E(ANGL)=110.471 | | E(DIHE)=6.188 E(IMPR)=6.010 E(VDW )=98.784 E(ELEC)=274.217 | | E(HARM)=367.432 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5374.974 E(kin)=7805.270 temperature=520.582 | | Etotal =-13180.244 grad(E)=33.638 E(BOND)=2622.695 E(ANGL)=1803.940 | | E(DIHE)=527.943 E(IMPR)=87.901 E(VDW )=1913.720 E(ELEC)=-21627.219 | | E(HARM)=1451.566 E(CDIH)=9.589 E(NCS )=0.000 E(NOE )=29.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5252.981 E(kin)=7516.684 temperature=501.334 | | Etotal =-12769.665 grad(E)=35.083 E(BOND)=2799.483 E(ANGL)=1937.792 | | E(DIHE)=526.454 E(IMPR)=99.251 E(VDW )=1813.587 E(ELEC)=-21580.571 | | E(HARM)=1588.296 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=33.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.872 E(kin)=97.734 temperature=6.519 | | Etotal =121.204 grad(E)=0.658 E(BOND)=95.648 E(ANGL)=60.637 | | E(DIHE)=4.137 E(IMPR)=6.389 E(VDW )=38.747 E(ELEC)=92.169 | | E(HARM)=64.129 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=4.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5543.632 E(kin)=7369.976 temperature=491.549 | | Etotal =-12913.608 grad(E)=34.837 E(BOND)=2775.567 E(ANGL)=1905.073 | | E(DIHE)=518.122 E(IMPR)=92.734 E(VDW )=1818.507 E(ELEC)=-21613.628 | | E(HARM)=1546.318 E(CDIH)=13.019 E(NCS )=0.000 E(NOE )=30.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=838.943 E(kin)=307.358 temperature=20.500 | | Etotal =642.604 grad(E)=1.149 E(BOND)=151.267 E(ANGL)=102.122 | | E(DIHE)=7.492 E(IMPR)=7.173 E(VDW )=87.762 E(ELEC)=242.661 | | E(HARM)=320.734 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.01826 -0.06148 -0.03864 ang. mom. [amu A/ps] : 10573.53684 183978.97130 121462.63776 kin. ener. [Kcal/mol] : 1.68484 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5030 SELRPN: 0 atoms have been selected out of 5030 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : -0.06233 -0.03662 -0.00566 ang. mom. [amu A/ps] : 281016.53841-169975.80030 -37968.91355 kin. ener. [Kcal/mol] : 1.58049 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12439 exclusions, 4145 interactions(1-4) and 8294 GB exclusions NBONDS: found 692528 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6079.449 E(kin)=7496.476 temperature=499.987 | | Etotal =-13575.925 grad(E)=33.168 E(BOND)=2622.695 E(ANGL)=1803.940 | | E(DIHE)=1583.829 E(IMPR)=87.901 E(VDW )=1913.720 E(ELEC)=-21627.219 | | E(HARM)=0.000 E(CDIH)=9.589 E(NCS )=0.000 E(NOE )=29.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4936.560 E(kin)=7456.406 temperature=497.314 | | Etotal =-12392.966 grad(E)=34.568 E(BOND)=2717.394 E(ANGL)=2009.838 | | E(DIHE)=1437.135 E(IMPR)=106.239 E(VDW )=1452.152 E(ELEC)=-20160.407 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=31.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5500.938 E(kin)=7354.840 temperature=490.540 | | Etotal =-12855.777 grad(E)=34.186 E(BOND)=2739.640 E(ANGL)=1984.146 | | E(DIHE)=1483.885 E(IMPR)=103.043 E(VDW )=1800.681 E(ELEC)=-21016.142 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=33.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=385.370 E(kin)=98.816 temperature=6.591 | | Etotal =390.741 grad(E)=0.651 E(BOND)=81.853 E(ANGL)=83.324 | | E(DIHE)=33.760 E(IMPR)=5.816 E(VDW )=184.046 E(ELEC)=473.205 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=2.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4287.434 E(kin)=7464.836 temperature=497.876 | | Etotal =-11752.270 grad(E)=35.513 E(BOND)=2712.419 E(ANGL)=2222.351 | | E(DIHE)=1464.856 E(IMPR)=142.619 E(VDW )=885.828 E(ELEC)=-19236.917 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=39.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4564.295 E(kin)=7420.150 temperature=494.896 | | Etotal =-11984.445 grad(E)=35.114 E(BOND)=2803.925 E(ANGL)=2173.115 | | E(DIHE)=1443.948 E(IMPR)=124.780 E(VDW )=1123.358 E(ELEC)=-19703.023 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=34.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.710 E(kin)=79.543 temperature=5.305 | | Etotal =174.315 grad(E)=0.394 E(BOND)=82.380 E(ANGL)=56.728 | | E(DIHE)=17.766 E(IMPR)=7.471 E(VDW )=162.829 E(ELEC)=253.390 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=2.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5032.616 E(kin)=7387.495 temperature=492.718 | | Etotal =-12420.111 grad(E)=34.650 E(BOND)=2771.783 E(ANGL)=2078.631 | | E(DIHE)=1463.917 E(IMPR)=113.911 E(VDW )=1462.020 E(ELEC)=-20359.583 | | E(HARM)=0.000 E(CDIH)=15.505 E(NCS )=0.000 E(NOE )=33.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=556.371 E(kin)=95.458 temperature=6.367 | | Etotal =530.413 grad(E)=0.711 E(BOND)=88.184 E(ANGL)=118.355 | | E(DIHE)=33.562 E(IMPR)=12.765 E(VDW )=380.637 E(ELEC)=758.376 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3869.319 E(kin)=7462.240 temperature=497.703 | | Etotal =-11331.559 grad(E)=36.244 E(BOND)=2833.577 E(ANGL)=2277.373 | | E(DIHE)=1476.190 E(IMPR)=136.427 E(VDW )=746.220 E(ELEC)=-18862.231 | | E(HARM)=0.000 E(CDIH)=18.671 E(NCS )=0.000 E(NOE )=42.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4031.226 E(kin)=7447.066 temperature=496.691 | | Etotal =-11478.292 grad(E)=35.723 E(BOND)=2877.710 E(ANGL)=2215.109 | | E(DIHE)=1483.366 E(IMPR)=143.434 E(VDW )=824.064 E(ELEC)=-19074.834 | | E(HARM)=0.000 E(CDIH)=18.528 E(NCS )=0.000 E(NOE )=34.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.697 E(kin)=59.646 temperature=3.978 | | Etotal =122.347 grad(E)=0.427 E(BOND)=60.167 E(ANGL)=49.996 | | E(DIHE)=10.013 E(IMPR)=3.549 E(VDW )=47.593 E(ELEC)=115.625 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=8.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4698.820 E(kin)=7407.352 temperature=494.042 | | Etotal =-12106.171 grad(E)=35.008 E(BOND)=2807.092 E(ANGL)=2124.123 | | E(DIHE)=1470.400 E(IMPR)=123.752 E(VDW )=1249.368 E(ELEC)=-19931.333 | | E(HARM)=0.000 E(CDIH)=16.513 E(NCS )=0.000 E(NOE )=33.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=659.469 E(kin)=89.718 temperature=5.984 | | Etotal =624.231 grad(E)=0.808 E(BOND)=94.257 E(ANGL)=119.628 | | E(DIHE)=29.469 E(IMPR)=17.508 E(VDW )=433.343 E(ELEC)=868.720 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=5.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3848.640 E(kin)=7502.774 temperature=500.407 | | Etotal =-11351.414 grad(E)=35.954 E(BOND)=2849.129 E(ANGL)=2226.789 | | E(DIHE)=1484.920 E(IMPR)=138.694 E(VDW )=728.456 E(ELEC)=-18824.640 | | E(HARM)=0.000 E(CDIH)=10.576 E(NCS )=0.000 E(NOE )=34.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3883.667 E(kin)=7495.045 temperature=499.891 | | Etotal =-11378.712 grad(E)=35.884 E(BOND)=2881.374 E(ANGL)=2235.917 | | E(DIHE)=1470.149 E(IMPR)=139.136 E(VDW )=755.061 E(ELEC)=-18907.809 | | E(HARM)=0.000 E(CDIH)=16.043 E(NCS )=0.000 E(NOE )=31.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.273 E(kin)=62.335 temperature=4.157 | | Etotal =62.985 grad(E)=0.283 E(BOND)=65.221 E(ANGL)=45.741 | | E(DIHE)=12.022 E(IMPR)=4.033 E(VDW )=21.887 E(ELEC)=57.537 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=4.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4495.031 E(kin)=7429.275 temperature=495.504 | | Etotal =-11924.306 grad(E)=35.227 E(BOND)=2825.662 E(ANGL)=2152.072 | | E(DIHE)=1470.337 E(IMPR)=127.598 E(VDW )=1125.791 E(ELEC)=-19675.452 | | E(HARM)=0.000 E(CDIH)=16.395 E(NCS )=0.000 E(NOE )=33.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=671.518 E(kin)=91.925 temperature=6.131 | | Etotal =626.470 grad(E)=0.809 E(BOND)=93.602 E(ANGL)=116.617 | | E(DIHE)=26.220 E(IMPR)=16.683 E(VDW )=432.173 E(ELEC)=873.647 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3652.051 E(kin)=7543.952 temperature=503.153 | | Etotal =-11196.002 grad(E)=35.701 E(BOND)=2897.751 E(ANGL)=2266.667 | | E(DIHE)=1480.334 E(IMPR)=151.407 E(VDW )=664.492 E(ELEC)=-18715.976 | | E(HARM)=0.000 E(CDIH)=19.205 E(NCS )=0.000 E(NOE )=40.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3745.303 E(kin)=7471.695 temperature=498.334 | | Etotal =-11216.998 grad(E)=36.010 E(BOND)=2891.347 E(ANGL)=2280.626 | | E(DIHE)=1481.199 E(IMPR)=149.026 E(VDW )=657.019 E(ELEC)=-18727.800 | | E(HARM)=0.000 E(CDIH)=15.545 E(NCS )=0.000 E(NOE )=36.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.559 E(kin)=57.131 temperature=3.810 | | Etotal =94.754 grad(E)=0.331 E(BOND)=61.582 E(ANGL)=53.640 | | E(DIHE)=8.070 E(IMPR)=5.581 E(VDW )=34.349 E(ELEC)=93.834 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4345.086 E(kin)=7437.759 temperature=496.070 | | Etotal =-11782.845 grad(E)=35.384 E(BOND)=2838.799 E(ANGL)=2177.783 | | E(DIHE)=1472.509 E(IMPR)=131.884 E(VDW )=1032.037 E(ELEC)=-19485.921 | | E(HARM)=0.000 E(CDIH)=16.225 E(NCS )=0.000 E(NOE )=33.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=672.344 E(kin)=87.755 temperature=5.853 | | Etotal =629.137 grad(E)=0.802 E(BOND)=91.967 E(ANGL)=118.741 | | E(DIHE)=24.122 E(IMPR)=17.389 E(VDW )=429.900 E(ELEC)=869.515 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=5.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3657.647 E(kin)=7425.750 temperature=495.269 | | Etotal =-11083.397 grad(E)=35.982 E(BOND)=2940.115 E(ANGL)=2273.727 | | E(DIHE)=1464.495 E(IMPR)=153.689 E(VDW )=638.822 E(ELEC)=-18611.682 | | E(HARM)=0.000 E(CDIH)=16.138 E(NCS )=0.000 E(NOE )=41.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3665.983 E(kin)=7495.073 temperature=499.893 | | Etotal =-11161.056 grad(E)=36.081 E(BOND)=2895.616 E(ANGL)=2272.609 | | E(DIHE)=1477.751 E(IMPR)=148.523 E(VDW )=669.413 E(ELEC)=-18676.210 | | E(HARM)=0.000 E(CDIH)=15.602 E(NCS )=0.000 E(NOE )=35.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.456 E(kin)=53.854 temperature=3.592 | | Etotal =53.421 grad(E)=0.293 E(BOND)=55.171 E(ANGL)=42.834 | | E(DIHE)=8.229 E(IMPR)=4.771 E(VDW )=15.332 E(ELEC)=50.792 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=7.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4231.902 E(kin)=7447.311 temperature=496.707 | | Etotal =-11679.213 grad(E)=35.500 E(BOND)=2848.269 E(ANGL)=2193.587 | | E(DIHE)=1473.383 E(IMPR)=134.657 E(VDW )=971.599 E(ELEC)=-19350.970 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=34.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=663.919 E(kin)=85.773 temperature=5.721 | | Etotal =619.691 grad(E)=0.786 E(BOND)=89.464 E(ANGL)=115.343 | | E(DIHE)=22.361 E(IMPR)=17.153 E(VDW )=415.108 E(ELEC)=849.433 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=5.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3575.494 E(kin)=7515.864 temperature=501.280 | | Etotal =-11091.358 grad(E)=35.955 E(BOND)=2847.672 E(ANGL)=2321.528 | | E(DIHE)=1465.833 E(IMPR)=149.429 E(VDW )=655.516 E(ELEC)=-18587.209 | | E(HARM)=0.000 E(CDIH)=22.272 E(NCS )=0.000 E(NOE )=33.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3605.255 E(kin)=7488.995 temperature=499.488 | | Etotal =-11094.250 grad(E)=36.055 E(BOND)=2888.819 E(ANGL)=2283.882 | | E(DIHE)=1463.542 E(IMPR)=153.735 E(VDW )=689.150 E(ELEC)=-18624.356 | | E(HARM)=0.000 E(CDIH)=16.583 E(NCS )=0.000 E(NOE )=34.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.166 E(kin)=46.307 temperature=3.088 | | Etotal =56.351 grad(E)=0.305 E(BOND)=56.924 E(ANGL)=29.926 | | E(DIHE)=11.431 E(IMPR)=3.869 E(VDW )=43.288 E(ELEC)=40.572 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=2.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4142.381 E(kin)=7453.266 temperature=497.105 | | Etotal =-11595.647 grad(E)=35.579 E(BOND)=2854.062 E(ANGL)=2206.486 | | E(DIHE)=1471.977 E(IMPR)=137.382 E(VDW )=931.249 E(ELEC)=-19247.168 | | E(HARM)=0.000 E(CDIH)=16.187 E(NCS )=0.000 E(NOE )=34.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=652.740 E(kin)=82.614 temperature=5.510 | | Etotal =609.517 grad(E)=0.762 E(BOND)=86.745 E(ANGL)=111.937 | | E(DIHE)=21.427 E(IMPR)=17.288 E(VDW )=397.158 E(ELEC)=826.646 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3495.392 E(kin)=7534.522 temperature=502.524 | | Etotal =-11029.914 grad(E)=35.852 E(BOND)=2904.738 E(ANGL)=2326.014 | | E(DIHE)=1434.999 E(IMPR)=158.534 E(VDW )=743.743 E(ELEC)=-18647.564 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=39.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3515.962 E(kin)=7487.268 temperature=499.372 | | Etotal =-11003.230 grad(E)=36.100 E(BOND)=2894.218 E(ANGL)=2316.357 | | E(DIHE)=1466.623 E(IMPR)=152.791 E(VDW )=721.101 E(ELEC)=-18608.193 | | E(HARM)=0.000 E(CDIH)=17.553 E(NCS )=0.000 E(NOE )=36.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.967 E(kin)=47.542 temperature=3.171 | | Etotal =52.668 grad(E)=0.225 E(BOND)=50.566 E(ANGL)=41.334 | | E(DIHE)=16.549 E(IMPR)=4.888 E(VDW )=22.270 E(ELEC)=43.704 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=6.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4064.079 E(kin)=7457.516 temperature=497.388 | | Etotal =-11521.595 grad(E)=35.644 E(BOND)=2859.081 E(ANGL)=2220.220 | | E(DIHE)=1471.308 E(IMPR)=139.309 E(VDW )=904.981 E(ELEC)=-19167.296 | | E(HARM)=0.000 E(CDIH)=16.358 E(NCS )=0.000 E(NOE )=34.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=644.890 E(kin)=79.881 temperature=5.328 | | Etotal =603.162 grad(E)=0.738 E(BOND)=84.143 E(ANGL)=111.792 | | E(DIHE)=20.954 E(IMPR)=17.044 E(VDW )=378.034 E(ELEC)=801.761 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3584.392 E(kin)=7429.648 temperature=495.529 | | Etotal =-11014.039 grad(E)=36.424 E(BOND)=2981.807 E(ANGL)=2329.048 | | E(DIHE)=1457.888 E(IMPR)=149.233 E(VDW )=811.961 E(ELEC)=-18777.936 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=28.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3556.267 E(kin)=7507.039 temperature=500.691 | | Etotal =-11063.306 grad(E)=36.118 E(BOND)=2891.552 E(ANGL)=2293.114 | | E(DIHE)=1440.967 E(IMPR)=156.796 E(VDW )=751.328 E(ELEC)=-18647.278 | | E(HARM)=0.000 E(CDIH)=12.469 E(NCS )=0.000 E(NOE )=37.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.845 E(kin)=47.741 temperature=3.184 | | Etotal =49.402 grad(E)=0.312 E(BOND)=46.847 E(ANGL)=36.521 | | E(DIHE)=6.724 E(IMPR)=6.171 E(VDW )=29.889 E(ELEC)=62.740 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=4.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4007.655 E(kin)=7463.019 temperature=497.755 | | Etotal =-11470.674 grad(E)=35.697 E(BOND)=2862.689 E(ANGL)=2228.319 | | E(DIHE)=1467.937 E(IMPR)=141.252 E(VDW )=887.908 E(ELEC)=-19109.516 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=34.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=628.667 E(kin)=78.533 temperature=5.238 | | Etotal =586.853 grad(E)=0.719 E(BOND)=81.495 E(ANGL)=108.544 | | E(DIHE)=22.051 E(IMPR)=17.107 E(VDW )=359.808 E(ELEC)=773.655 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=5.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3535.351 E(kin)=7343.069 temperature=489.755 | | Etotal =-10878.420 grad(E)=36.611 E(BOND)=2989.687 E(ANGL)=2356.844 | | E(DIHE)=1467.183 E(IMPR)=153.330 E(VDW )=750.713 E(ELEC)=-18648.295 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=39.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3586.250 E(kin)=7487.977 temperature=499.420 | | Etotal =-11074.227 grad(E)=36.121 E(BOND)=2902.597 E(ANGL)=2262.957 | | E(DIHE)=1459.690 E(IMPR)=149.899 E(VDW )=717.093 E(ELEC)=-18618.782 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=37.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.641 E(kin)=57.631 temperature=3.844 | | Etotal =63.337 grad(E)=0.252 E(BOND)=55.365 E(ANGL)=44.646 | | E(DIHE)=6.783 E(IMPR)=7.420 E(VDW )=30.554 E(ELEC)=56.370 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=4.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3965.515 E(kin)=7465.515 temperature=497.922 | | Etotal =-11431.029 grad(E)=35.739 E(BOND)=2866.680 E(ANGL)=2231.783 | | E(DIHE)=1467.112 E(IMPR)=142.116 E(VDW )=870.827 E(ELEC)=-19060.443 | | E(HARM)=0.000 E(CDIH)=15.781 E(NCS )=0.000 E(NOE )=35.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=609.700 E(kin)=77.064 temperature=5.140 | | Etotal =569.652 grad(E)=0.698 E(BOND)=80.169 E(ANGL)=104.456 | | E(DIHE)=21.174 E(IMPR)=16.602 E(VDW )=345.304 E(ELEC)=748.785 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=5.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3522.770 E(kin)=7534.658 temperature=502.533 | | Etotal =-11057.428 grad(E)=36.157 E(BOND)=2920.137 E(ANGL)=2248.894 | | E(DIHE)=1442.263 E(IMPR)=153.665 E(VDW )=724.848 E(ELEC)=-18599.050 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=40.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3526.875 E(kin)=7500.449 temperature=500.252 | | Etotal =-11027.324 grad(E)=36.182 E(BOND)=2905.505 E(ANGL)=2284.355 | | E(DIHE)=1470.553 E(IMPR)=146.836 E(VDW )=774.598 E(ELEC)=-18662.550 | | E(HARM)=0.000 E(CDIH)=15.111 E(NCS )=0.000 E(NOE )=38.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.858 E(kin)=45.790 temperature=3.054 | | Etotal =48.797 grad(E)=0.187 E(BOND)=46.833 E(ANGL)=33.681 | | E(DIHE)=11.796 E(IMPR)=7.033 E(VDW )=31.857 E(ELEC)=40.983 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=6.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3925.638 E(kin)=7468.690 temperature=498.133 | | Etotal =-11394.329 grad(E)=35.780 E(BOND)=2870.209 E(ANGL)=2236.562 | | E(DIHE)=1467.425 E(IMPR)=142.545 E(VDW )=862.079 E(ELEC)=-19024.271 | | E(HARM)=0.000 E(CDIH)=15.720 E(NCS )=0.000 E(NOE )=35.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=594.905 E(kin)=75.435 temperature=5.031 | | Etotal =555.598 grad(E)=0.680 E(BOND)=78.529 E(ANGL)=101.245 | | E(DIHE)=20.523 E(IMPR)=16.028 E(VDW )=330.535 E(ELEC)=723.150 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=5.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3335.306 E(kin)=7384.645 temperature=492.528 | | Etotal =-10719.951 grad(E)=36.541 E(BOND)=2994.874 E(ANGL)=2296.624 | | E(DIHE)=1452.534 E(IMPR)=158.227 E(VDW )=707.167 E(ELEC)=-18393.239 | | E(HARM)=0.000 E(CDIH)=17.627 E(NCS )=0.000 E(NOE )=46.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3450.776 E(kin)=7469.144 temperature=498.164 | | Etotal =-10919.919 grad(E)=36.198 E(BOND)=2907.667 E(ANGL)=2287.407 | | E(DIHE)=1461.210 E(IMPR)=146.756 E(VDW )=693.950 E(ELEC)=-18473.864 | | E(HARM)=0.000 E(CDIH)=16.256 E(NCS )=0.000 E(NOE )=40.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.277 E(kin)=61.423 temperature=4.097 | | Etotal =86.605 grad(E)=0.187 E(BOND)=65.402 E(ANGL)=43.255 | | E(DIHE)=8.886 E(IMPR)=4.289 E(VDW )=25.954 E(ELEC)=89.891 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3886.066 E(kin)=7468.728 temperature=498.136 | | Etotal =-11354.795 grad(E)=35.815 E(BOND)=2873.331 E(ANGL)=2240.800 | | E(DIHE)=1466.907 E(IMPR)=142.896 E(VDW )=848.068 E(ELEC)=-18978.403 | | E(HARM)=0.000 E(CDIH)=15.765 E(NCS )=0.000 E(NOE )=35.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=584.729 E(kin)=74.368 temperature=4.960 | | Etotal =548.436 grad(E)=0.664 E(BOND)=78.208 E(ANGL)=98.741 | | E(DIHE)=19.891 E(IMPR)=15.439 E(VDW )=319.944 E(ELEC)=709.353 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=5.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3375.968 E(kin)=7525.635 temperature=501.931 | | Etotal =-10901.603 grad(E)=35.962 E(BOND)=2963.775 E(ANGL)=2267.604 | | E(DIHE)=1467.722 E(IMPR)=139.855 E(VDW )=715.865 E(ELEC)=-18510.466 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=40.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3367.365 E(kin)=7504.566 temperature=500.526 | | Etotal =-10871.931 grad(E)=36.318 E(BOND)=2917.530 E(ANGL)=2263.828 | | E(DIHE)=1463.093 E(IMPR)=145.825 E(VDW )=693.526 E(ELEC)=-18404.981 | | E(HARM)=0.000 E(CDIH)=14.968 E(NCS )=0.000 E(NOE )=34.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.469 E(kin)=59.884 temperature=3.994 | | Etotal =81.313 grad(E)=0.232 E(BOND)=63.216 E(ANGL)=30.594 | | E(DIHE)=7.172 E(IMPR)=8.370 E(VDW )=28.342 E(ELEC)=62.895 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=6.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3846.166 E(kin)=7471.485 temperature=498.320 | | Etotal =-11317.651 grad(E)=35.853 E(BOND)=2876.731 E(ANGL)=2242.571 | | E(DIHE)=1466.614 E(IMPR)=143.122 E(VDW )=836.180 E(ELEC)=-18934.294 | | E(HARM)=0.000 E(CDIH)=15.703 E(NCS )=0.000 E(NOE )=35.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=578.819 E(kin)=73.975 temperature=4.934 | | Etotal =542.871 grad(E)=0.655 E(BOND)=78.052 E(ANGL)=95.444 | | E(DIHE)=19.240 E(IMPR)=15.035 E(VDW )=310.238 E(ELEC)=698.661 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=5.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3324.928 E(kin)=7505.610 temperature=500.596 | | Etotal =-10830.539 grad(E)=36.461 E(BOND)=2924.776 E(ANGL)=2321.367 | | E(DIHE)=1464.822 E(IMPR)=136.918 E(VDW )=622.719 E(ELEC)=-18348.368 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=36.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3380.790 E(kin)=7491.971 temperature=499.686 | | Etotal =-10872.761 grad(E)=36.306 E(BOND)=2909.600 E(ANGL)=2289.979 | | E(DIHE)=1465.255 E(IMPR)=146.336 E(VDW )=713.079 E(ELEC)=-18449.810 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=37.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.429 E(kin)=49.673 temperature=3.313 | | Etotal =55.850 grad(E)=0.229 E(BOND)=61.063 E(ANGL)=34.315 | | E(DIHE)=7.959 E(IMPR)=9.033 E(VDW )=59.970 E(ELEC)=73.161 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3812.925 E(kin)=7472.948 temperature=498.417 | | Etotal =-11285.873 grad(E)=35.886 E(BOND)=2879.079 E(ANGL)=2245.957 | | E(DIHE)=1466.516 E(IMPR)=143.351 E(VDW )=827.387 E(ELEC)=-18899.688 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=35.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=570.543 E(kin)=72.701 temperature=4.849 | | Etotal =535.733 grad(E)=0.645 E(BOND)=77.428 E(ANGL)=93.231 | | E(DIHE)=18.665 E(IMPR)=14.711 E(VDW )=301.056 E(ELEC)=684.991 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3391.005 E(kin)=7522.688 temperature=501.735 | | Etotal =-10913.693 grad(E)=35.985 E(BOND)=2897.898 E(ANGL)=2222.738 | | E(DIHE)=1484.010 E(IMPR)=147.505 E(VDW )=744.474 E(ELEC)=-18460.569 | | E(HARM)=0.000 E(CDIH)=18.253 E(NCS )=0.000 E(NOE )=31.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3379.186 E(kin)=7504.369 temperature=500.513 | | Etotal =-10883.555 grad(E)=36.230 E(BOND)=2906.895 E(ANGL)=2272.363 | | E(DIHE)=1481.484 E(IMPR)=146.834 E(VDW )=692.302 E(ELEC)=-18430.149 | | E(HARM)=0.000 E(CDIH)=13.742 E(NCS )=0.000 E(NOE )=32.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.247 E(kin)=49.646 temperature=3.311 | | Etotal =48.705 grad(E)=0.246 E(BOND)=52.577 E(ANGL)=45.204 | | E(DIHE)=8.434 E(IMPR)=4.701 E(VDW )=46.863 E(ELEC)=58.362 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3784.009 E(kin)=7475.043 temperature=498.557 | | Etotal =-11259.052 grad(E)=35.909 E(BOND)=2880.933 E(ANGL)=2247.718 | | E(DIHE)=1467.514 E(IMPR)=143.583 E(VDW )=818.382 E(ELEC)=-18868.385 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=35.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=561.750 E(kin)=71.825 temperature=4.790 | | Etotal =527.357 grad(E)=0.632 E(BOND)=76.340 E(ANGL)=91.061 | | E(DIHE)=18.543 E(IMPR)=14.290 E(VDW )=293.043 E(ELEC)=672.217 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=5.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3463.787 E(kin)=7532.434 temperature=502.385 | | Etotal =-10996.221 grad(E)=35.953 E(BOND)=2881.187 E(ANGL)=2206.027 | | E(DIHE)=1457.409 E(IMPR)=160.123 E(VDW )=692.161 E(ELEC)=-18437.115 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=32.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3448.515 E(kin)=7505.902 temperature=500.615 | | Etotal =-10954.417 grad(E)=36.133 E(BOND)=2891.078 E(ANGL)=2256.769 | | E(DIHE)=1466.657 E(IMPR)=148.209 E(VDW )=716.549 E(ELEC)=-18484.365 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=36.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.612 E(kin)=45.053 temperature=3.005 | | Etotal =47.325 grad(E)=0.208 E(BOND)=56.774 E(ANGL)=36.893 | | E(DIHE)=10.982 E(IMPR)=5.610 E(VDW )=32.745 E(ELEC)=61.379 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=2.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3763.041 E(kin)=7476.972 temperature=498.686 | | Etotal =-11240.012 grad(E)=35.923 E(BOND)=2881.567 E(ANGL)=2248.283 | | E(DIHE)=1467.461 E(IMPR)=143.872 E(VDW )=812.017 E(ELEC)=-18844.384 | | E(HARM)=0.000 E(CDIH)=15.459 E(NCS )=0.000 E(NOE )=35.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=549.991 E(kin)=70.846 temperature=4.725 | | Etotal =516.044 grad(E)=0.616 E(BOND)=75.306 E(ANGL)=88.678 | | E(DIHE)=18.164 E(IMPR)=13.952 E(VDW )=284.924 E(ELEC)=657.655 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3373.471 E(kin)=7487.355 temperature=499.378 | | Etotal =-10860.825 grad(E)=36.292 E(BOND)=2869.200 E(ANGL)=2290.416 | | E(DIHE)=1444.402 E(IMPR)=164.099 E(VDW )=739.482 E(ELEC)=-18423.172 | | E(HARM)=0.000 E(CDIH)=13.854 E(NCS )=0.000 E(NOE )=40.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3433.227 E(kin)=7484.885 temperature=499.213 | | Etotal =-10918.113 grad(E)=36.200 E(BOND)=2899.511 E(ANGL)=2239.638 | | E(DIHE)=1456.201 E(IMPR)=156.519 E(VDW )=704.120 E(ELEC)=-18427.010 | | E(HARM)=0.000 E(CDIH)=16.179 E(NCS )=0.000 E(NOE )=36.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.834 E(kin)=40.080 temperature=2.673 | | Etotal =48.347 grad(E)=0.248 E(BOND)=57.003 E(ANGL)=31.411 | | E(DIHE)=8.877 E(IMPR)=7.050 E(VDW )=28.462 E(ELEC)=49.436 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=2.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3743.640 E(kin)=7477.437 temperature=498.717 | | Etotal =-11221.077 grad(E)=35.939 E(BOND)=2882.623 E(ANGL)=2247.775 | | E(DIHE)=1466.798 E(IMPR)=144.616 E(VDW )=805.670 E(ELEC)=-18819.833 | | E(HARM)=0.000 E(CDIH)=15.501 E(NCS )=0.000 E(NOE )=35.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=539.215 E(kin)=69.439 temperature=4.631 | | Etotal =506.469 grad(E)=0.604 E(BOND)=74.474 E(ANGL)=86.391 | | E(DIHE)=17.950 E(IMPR)=13.964 E(VDW )=277.666 E(ELEC)=645.644 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=5.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3596.177 E(kin)=7479.428 temperature=498.850 | | Etotal =-11075.605 grad(E)=36.255 E(BOND)=2863.463 E(ANGL)=2180.091 | | E(DIHE)=1443.390 E(IMPR)=139.784 E(VDW )=667.287 E(ELEC)=-18415.014 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=33.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3468.183 E(kin)=7524.950 temperature=501.886 | | Etotal =-10993.133 grad(E)=36.126 E(BOND)=2900.065 E(ANGL)=2241.163 | | E(DIHE)=1436.854 E(IMPR)=155.307 E(VDW )=727.581 E(ELEC)=-18506.988 | | E(HARM)=0.000 E(CDIH)=14.596 E(NCS )=0.000 E(NOE )=38.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.218 E(kin)=42.229 temperature=2.816 | | Etotal =94.577 grad(E)=0.239 E(BOND)=51.318 E(ANGL)=41.016 | | E(DIHE)=5.845 E(IMPR)=5.850 E(VDW )=42.439 E(ELEC)=49.949 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=2.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3728.337 E(kin)=7480.077 temperature=498.893 | | Etotal =-11208.414 grad(E)=35.949 E(BOND)=2883.592 E(ANGL)=2247.407 | | E(DIHE)=1465.135 E(IMPR)=145.210 E(VDW )=801.332 E(ELEC)=-18802.452 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=35.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=528.154 E(kin)=69.076 temperature=4.607 | | Etotal =495.462 grad(E)=0.592 E(BOND)=73.488 E(ANGL)=84.525 | | E(DIHE)=18.795 E(IMPR)=13.858 E(VDW )=270.620 E(ELEC)=631.642 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=5.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3560.917 E(kin)=7598.109 temperature=506.765 | | Etotal =-11159.026 grad(E)=36.067 E(BOND)=2812.710 E(ANGL)=2219.482 | | E(DIHE)=1483.612 E(IMPR)=156.694 E(VDW )=792.620 E(ELEC)=-18665.956 | | E(HARM)=0.000 E(CDIH)=10.487 E(NCS )=0.000 E(NOE )=31.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3522.376 E(kin)=7494.659 temperature=499.865 | | Etotal =-11017.034 grad(E)=36.054 E(BOND)=2878.069 E(ANGL)=2247.490 | | E(DIHE)=1450.748 E(IMPR)=151.168 E(VDW )=747.229 E(ELEC)=-18538.799 | | E(HARM)=0.000 E(CDIH)=15.457 E(NCS )=0.000 E(NOE )=31.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.400 E(kin)=58.653 temperature=3.912 | | Etotal =80.792 grad(E)=0.163 E(BOND)=45.357 E(ANGL)=40.826 | | E(DIHE)=15.226 E(IMPR)=4.834 E(VDW )=50.347 E(ELEC)=98.655 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3717.497 E(kin)=7480.844 temperature=498.944 | | Etotal =-11198.341 grad(E)=35.955 E(BOND)=2883.301 E(ANGL)=2247.412 | | E(DIHE)=1464.378 E(IMPR)=145.524 E(VDW )=798.484 E(ELEC)=-18788.576 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=35.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=516.339 E(kin)=68.644 temperature=4.578 | | Etotal =484.492 grad(E)=0.578 E(BOND)=72.292 E(ANGL)=82.802 | | E(DIHE)=18.899 E(IMPR)=13.600 E(VDW )=263.932 E(ELEC)=618.022 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=5.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3554.676 E(kin)=7510.226 temperature=500.904 | | Etotal =-11064.902 grad(E)=36.083 E(BOND)=2815.916 E(ANGL)=2245.092 | | E(DIHE)=1446.877 E(IMPR)=170.988 E(VDW )=718.947 E(ELEC)=-18504.580 | | E(HARM)=0.000 E(CDIH)=11.670 E(NCS )=0.000 E(NOE )=30.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3590.750 E(kin)=7494.454 temperature=499.852 | | Etotal =-11085.204 grad(E)=35.988 E(BOND)=2876.098 E(ANGL)=2229.991 | | E(DIHE)=1463.067 E(IMPR)=162.460 E(VDW )=761.824 E(ELEC)=-18628.895 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=35.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.762 E(kin)=54.738 temperature=3.651 | | Etotal =57.211 grad(E)=0.235 E(BOND)=45.302 E(ANGL)=30.707 | | E(DIHE)=12.106 E(IMPR)=4.736 E(VDW )=43.619 E(ELEC)=89.250 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=2.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3711.159 E(kin)=7481.525 temperature=498.989 | | Etotal =-11192.684 grad(E)=35.956 E(BOND)=2882.941 E(ANGL)=2246.541 | | E(DIHE)=1464.312 E(IMPR)=146.371 E(VDW )=796.651 E(ELEC)=-18780.592 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=35.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=504.058 E(kin)=68.081 temperature=4.541 | | Etotal =473.041 grad(E)=0.565 E(BOND)=71.203 E(ANGL)=81.086 | | E(DIHE)=18.620 E(IMPR)=13.800 E(VDW )=257.558 E(ELEC)=603.708 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=5.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3491.326 E(kin)=7468.305 temperature=498.108 | | Etotal =-10959.632 grad(E)=35.717 E(BOND)=2792.447 E(ANGL)=2260.132 | | E(DIHE)=1462.796 E(IMPR)=168.858 E(VDW )=732.251 E(ELEC)=-18424.537 | | E(HARM)=0.000 E(CDIH)=14.698 E(NCS )=0.000 E(NOE )=33.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3531.212 E(kin)=7485.870 temperature=499.279 | | Etotal =-11017.082 grad(E)=36.027 E(BOND)=2865.368 E(ANGL)=2256.165 | | E(DIHE)=1458.466 E(IMPR)=160.904 E(VDW )=669.728 E(ELEC)=-18479.019 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=35.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.651 E(kin)=44.483 temperature=2.967 | | Etotal =46.809 grad(E)=0.253 E(BOND)=47.562 E(ANGL)=40.595 | | E(DIHE)=6.538 E(IMPR)=6.146 E(VDW )=35.637 E(ELEC)=63.585 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3702.590 E(kin)=7481.732 temperature=499.003 | | Etotal =-11184.322 grad(E)=35.960 E(BOND)=2882.104 E(ANGL)=2246.999 | | E(DIHE)=1464.034 E(IMPR)=147.063 E(VDW )=790.607 E(ELEC)=-18766.231 | | E(HARM)=0.000 E(CDIH)=15.457 E(NCS )=0.000 E(NOE )=35.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=493.410 E(kin)=67.152 temperature=4.479 | | Etotal =463.265 grad(E)=0.555 E(BOND)=70.358 E(ANGL)=79.652 | | E(DIHE)=18.270 E(IMPR)=13.884 E(VDW )=252.920 E(ELEC)=592.811 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=5.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3500.220 E(kin)=7416.987 temperature=494.685 | | Etotal =-10917.207 grad(E)=36.094 E(BOND)=2858.006 E(ANGL)=2232.376 | | E(DIHE)=1445.460 E(IMPR)=153.083 E(VDW )=589.428 E(ELEC)=-18253.773 | | E(HARM)=0.000 E(CDIH)=20.937 E(NCS )=0.000 E(NOE )=37.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3488.035 E(kin)=7498.464 temperature=500.119 | | Etotal =-10986.499 grad(E)=35.996 E(BOND)=2862.055 E(ANGL)=2237.202 | | E(DIHE)=1474.919 E(IMPR)=152.612 E(VDW )=692.705 E(ELEC)=-18453.489 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=32.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.666 E(kin)=48.503 temperature=3.235 | | Etotal =52.051 grad(E)=0.137 E(BOND)=56.969 E(ANGL)=39.659 | | E(DIHE)=17.221 E(IMPR)=3.874 E(VDW )=44.287 E(ELEC)=94.142 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=4.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3692.838 E(kin)=7482.492 temperature=499.054 | | Etotal =-11175.330 grad(E)=35.961 E(BOND)=2881.193 E(ANGL)=2246.554 | | E(DIHE)=1464.529 E(IMPR)=147.315 E(VDW )=786.157 E(ELEC)=-18752.016 | | E(HARM)=0.000 E(CDIH)=15.447 E(NCS )=0.000 E(NOE )=35.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=484.177 E(kin)=66.509 temperature=4.436 | | Etotal =454.622 grad(E)=0.543 E(BOND)=69.929 E(ANGL)=78.306 | | E(DIHE)=18.364 E(IMPR)=13.639 E(VDW )=248.124 E(ELEC)=583.179 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=5.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3458.691 E(kin)=7461.769 temperature=497.672 | | Etotal =-10920.461 grad(E)=36.416 E(BOND)=2899.525 E(ANGL)=2306.391 | | E(DIHE)=1450.285 E(IMPR)=164.520 E(VDW )=740.353 E(ELEC)=-18520.845 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=31.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3488.423 E(kin)=7493.032 temperature=499.757 | | Etotal =-10981.455 grad(E)=35.957 E(BOND)=2872.655 E(ANGL)=2233.684 | | E(DIHE)=1449.649 E(IMPR)=158.209 E(VDW )=678.094 E(ELEC)=-18420.949 | | E(HARM)=0.000 E(CDIH)=13.510 E(NCS )=0.000 E(NOE )=33.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.597 E(kin)=57.424 temperature=3.830 | | Etotal =59.735 grad(E)=0.277 E(BOND)=52.451 E(ANGL)=45.244 | | E(DIHE)=8.606 E(IMPR)=5.419 E(VDW )=47.434 E(ELEC)=67.875 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=3.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3683.950 E(kin)=7482.950 temperature=499.084 | | Etotal =-11166.901 grad(E)=35.961 E(BOND)=2880.822 E(ANGL)=2245.994 | | E(DIHE)=1463.882 E(IMPR)=147.789 E(VDW )=781.459 E(ELEC)=-18737.621 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=35.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=475.396 E(kin)=66.175 temperature=4.414 | | Etotal =446.557 grad(E)=0.534 E(BOND)=69.283 E(ANGL)=77.208 | | E(DIHE)=18.303 E(IMPR)=13.570 E(VDW )=243.870 E(ELEC)=574.517 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=5.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3479.099 E(kin)=7456.519 temperature=497.322 | | Etotal =-10935.618 grad(E)=36.385 E(BOND)=2835.848 E(ANGL)=2274.070 | | E(DIHE)=1466.868 E(IMPR)=157.958 E(VDW )=738.672 E(ELEC)=-18465.660 | | E(HARM)=0.000 E(CDIH)=24.164 E(NCS )=0.000 E(NOE )=32.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3488.221 E(kin)=7500.362 temperature=500.246 | | Etotal =-10988.583 grad(E)=35.939 E(BOND)=2875.016 E(ANGL)=2241.099 | | E(DIHE)=1453.819 E(IMPR)=159.856 E(VDW )=738.414 E(ELEC)=-18505.328 | | E(HARM)=0.000 E(CDIH)=15.160 E(NCS )=0.000 E(NOE )=33.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.176 E(kin)=51.813 temperature=3.456 | | Etotal =59.328 grad(E)=0.415 E(BOND)=52.936 E(ANGL)=38.787 | | E(DIHE)=9.694 E(IMPR)=9.398 E(VDW )=10.305 E(ELEC)=50.524 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3675.795 E(kin)=7483.676 temperature=499.133 | | Etotal =-11159.471 grad(E)=35.960 E(BOND)=2880.580 E(ANGL)=2245.790 | | E(DIHE)=1463.462 E(IMPR)=148.291 E(VDW )=779.665 E(ELEC)=-18727.943 | | E(HARM)=0.000 E(CDIH)=15.355 E(NCS )=0.000 E(NOE )=35.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=467.067 E(kin)=65.732 temperature=4.384 | | Etotal =438.771 grad(E)=0.530 E(BOND)=68.690 E(ANGL)=76.002 | | E(DIHE)=18.139 E(IMPR)=13.637 E(VDW )=238.899 E(ELEC)=564.427 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=5.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3483.844 E(kin)=7504.668 temperature=500.533 | | Etotal =-10988.511 grad(E)=35.456 E(BOND)=2780.160 E(ANGL)=2262.701 | | E(DIHE)=1439.186 E(IMPR)=163.869 E(VDW )=693.396 E(ELEC)=-18368.437 | | E(HARM)=0.000 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=26.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3464.097 E(kin)=7496.179 temperature=499.967 | | Etotal =-10960.277 grad(E)=35.969 E(BOND)=2859.073 E(ANGL)=2227.915 | | E(DIHE)=1452.695 E(IMPR)=166.555 E(VDW )=728.606 E(ELEC)=-18439.859 | | E(HARM)=0.000 E(CDIH)=13.128 E(NCS )=0.000 E(NOE )=31.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.060 E(kin)=52.467 temperature=3.499 | | Etotal =57.146 grad(E)=0.470 E(BOND)=50.654 E(ANGL)=43.623 | | E(DIHE)=7.024 E(IMPR)=4.568 E(VDW )=14.242 E(ELEC)=34.609 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=9.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3667.327 E(kin)=7484.176 temperature=499.166 | | Etotal =-11151.503 grad(E)=35.961 E(BOND)=2879.719 E(ANGL)=2245.075 | | E(DIHE)=1463.032 E(IMPR)=149.022 E(VDW )=777.623 E(ELEC)=-18716.419 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=35.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=459.520 E(kin)=65.299 temperature=4.355 | | Etotal =431.826 grad(E)=0.527 E(BOND)=68.190 E(ANGL)=75.058 | | E(DIHE)=17.952 E(IMPR)=13.862 E(VDW )=234.303 E(ELEC)=555.940 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3453.445 E(kin)=7559.234 temperature=504.172 | | Etotal =-11012.679 grad(E)=35.296 E(BOND)=2882.100 E(ANGL)=2171.025 | | E(DIHE)=1455.934 E(IMPR)=164.307 E(VDW )=705.436 E(ELEC)=-18445.875 | | E(HARM)=0.000 E(CDIH)=18.148 E(NCS )=0.000 E(NOE )=36.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3458.981 E(kin)=7493.796 temperature=499.808 | | Etotal =-10952.777 grad(E)=35.947 E(BOND)=2865.089 E(ANGL)=2249.501 | | E(DIHE)=1446.393 E(IMPR)=161.311 E(VDW )=658.622 E(ELEC)=-18381.078 | | E(HARM)=0.000 E(CDIH)=14.528 E(NCS )=0.000 E(NOE )=32.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.390 E(kin)=50.657 temperature=3.379 | | Etotal =54.710 grad(E)=0.410 E(BOND)=49.663 E(ANGL)=46.479 | | E(DIHE)=12.179 E(IMPR)=5.667 E(VDW )=38.734 E(ELEC)=57.230 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=4.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3659.314 E(kin)=7484.546 temperature=499.191 | | Etotal =-11143.860 grad(E)=35.960 E(BOND)=2879.157 E(ANGL)=2245.245 | | E(DIHE)=1462.392 E(IMPR)=149.495 E(VDW )=773.046 E(ELEC)=-18703.522 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=35.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=452.390 E(kin)=64.823 temperature=4.323 | | Etotal =425.297 grad(E)=0.523 E(BOND)=67.630 E(ANGL)=74.167 | | E(DIHE)=18.050 E(IMPR)=13.842 E(VDW )=231.015 E(ELEC)=549.060 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=5.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3336.591 E(kin)=7505.574 temperature=500.593 | | Etotal =-10842.164 grad(E)=36.106 E(BOND)=2901.597 E(ANGL)=2183.457 | | E(DIHE)=1439.782 E(IMPR)=156.023 E(VDW )=755.584 E(ELEC)=-18322.949 | | E(HARM)=0.000 E(CDIH)=15.642 E(NCS )=0.000 E(NOE )=28.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3405.134 E(kin)=7482.554 temperature=499.058 | | Etotal =-10887.688 grad(E)=36.000 E(BOND)=2864.468 E(ANGL)=2249.245 | | E(DIHE)=1443.560 E(IMPR)=158.510 E(VDW )=718.526 E(ELEC)=-18368.382 | | E(HARM)=0.000 E(CDIH)=15.855 E(NCS )=0.000 E(NOE )=30.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.489 E(kin)=53.579 temperature=3.574 | | Etotal =68.123 grad(E)=0.413 E(BOND)=51.805 E(ANGL)=40.152 | | E(DIHE)=8.794 E(IMPR)=6.188 E(VDW )=30.076 E(ELEC)=45.399 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=7.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3649.900 E(kin)=7484.472 temperature=499.186 | | Etotal =-11134.372 grad(E)=35.962 E(BOND)=2878.613 E(ANGL)=2245.394 | | E(DIHE)=1461.694 E(IMPR)=149.829 E(VDW )=771.027 E(ELEC)=-18691.109 | | E(HARM)=0.000 E(CDIH)=15.260 E(NCS )=0.000 E(NOE )=34.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=446.579 E(kin)=64.443 temperature=4.298 | | Etotal =420.346 grad(E)=0.520 E(BOND)=67.168 E(ANGL)=73.194 | | E(DIHE)=18.146 E(IMPR)=13.741 E(VDW )=227.004 E(ELEC)=542.571 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3364.691 E(kin)=7441.354 temperature=496.310 | | Etotal =-10806.045 grad(E)=36.462 E(BOND)=2986.340 E(ANGL)=2241.708 | | E(DIHE)=1418.618 E(IMPR)=157.224 E(VDW )=664.042 E(ELEC)=-18325.355 | | E(HARM)=0.000 E(CDIH)=17.190 E(NCS )=0.000 E(NOE )=34.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3346.728 E(kin)=7500.675 temperature=500.267 | | Etotal =-10847.404 grad(E)=36.067 E(BOND)=2868.975 E(ANGL)=2242.368 | | E(DIHE)=1442.209 E(IMPR)=159.648 E(VDW )=670.767 E(ELEC)=-18283.674 | | E(HARM)=0.000 E(CDIH)=17.778 E(NCS )=0.000 E(NOE )=34.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.644 E(kin)=47.888 temperature=3.194 | | Etotal =50.106 grad(E)=0.357 E(BOND)=58.432 E(ANGL)=42.347 | | E(DIHE)=10.481 E(IMPR)=7.037 E(VDW )=38.310 E(ELEC)=58.874 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=5.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3639.072 E(kin)=7485.051 temperature=499.225 | | Etotal =-11124.123 grad(E)=35.965 E(BOND)=2878.268 E(ANGL)=2245.285 | | E(DIHE)=1460.998 E(IMPR)=150.179 E(VDW )=767.446 E(ELEC)=-18676.558 | | E(HARM)=0.000 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=34.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=442.134 E(kin)=63.996 temperature=4.268 | | Etotal =416.300 grad(E)=0.515 E(BOND)=66.900 E(ANGL)=72.321 | | E(DIHE)=18.289 E(IMPR)=13.681 E(VDW )=223.806 E(ELEC)=538.248 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=5.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3464.923 E(kin)=7523.268 temperature=501.773 | | Etotal =-10988.191 grad(E)=36.268 E(BOND)=2958.651 E(ANGL)=2201.788 | | E(DIHE)=1427.614 E(IMPR)=156.687 E(VDW )=717.544 E(ELEC)=-18491.326 | | E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=23.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3438.816 E(kin)=7511.847 temperature=501.012 | | Etotal =-10950.663 grad(E)=35.951 E(BOND)=2867.231 E(ANGL)=2224.292 | | E(DIHE)=1435.015 E(IMPR)=152.632 E(VDW )=714.177 E(ELEC)=-18387.391 | | E(HARM)=0.000 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=28.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.614 E(kin)=69.993 temperature=4.668 | | Etotal =78.388 grad(E)=0.432 E(BOND)=65.255 E(ANGL)=46.852 | | E(DIHE)=11.908 E(IMPR)=3.419 E(VDW )=20.676 E(ELEC)=49.271 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=3.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3632.167 E(kin)=7485.975 temperature=499.286 | | Etotal =-11118.142 grad(E)=35.965 E(BOND)=2877.888 E(ANGL)=2244.562 | | E(DIHE)=1460.102 E(IMPR)=150.264 E(VDW )=765.609 E(ELEC)=-18666.586 | | E(HARM)=0.000 E(CDIH)=15.345 E(NCS )=0.000 E(NOE )=34.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=436.068 E(kin)=64.398 temperature=4.295 | | Etotal =410.541 grad(E)=0.513 E(BOND)=66.874 E(ANGL)=71.696 | | E(DIHE)=18.717 E(IMPR)=13.465 E(VDW )=220.162 E(ELEC)=531.590 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=5.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3459.416 E(kin)=7436.980 temperature=496.018 | | Etotal =-10896.397 grad(E)=36.291 E(BOND)=2965.523 E(ANGL)=2239.982 | | E(DIHE)=1455.763 E(IMPR)=155.217 E(VDW )=689.365 E(ELEC)=-18441.799 | | E(HARM)=0.000 E(CDIH)=13.105 E(NCS )=0.000 E(NOE )=26.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3496.330 E(kin)=7493.676 temperature=499.800 | | Etotal =-10990.006 grad(E)=35.849 E(BOND)=2839.627 E(ANGL)=2245.729 | | E(DIHE)=1445.934 E(IMPR)=156.537 E(VDW )=726.156 E(ELEC)=-18449.507 | | E(HARM)=0.000 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=32.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.402 E(kin)=44.829 temperature=2.990 | | Etotal =47.476 grad(E)=0.280 E(BOND)=55.167 E(ANGL)=39.929 | | E(DIHE)=11.812 E(IMPR)=2.914 E(VDW )=28.396 E(ELEC)=51.346 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=4.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3627.639 E(kin)=7486.232 temperature=499.303 | | Etotal =-11113.871 grad(E)=35.961 E(BOND)=2876.613 E(ANGL)=2244.601 | | E(DIHE)=1459.630 E(IMPR)=150.473 E(VDW )=764.294 E(ELEC)=-18659.350 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=34.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=429.440 E(kin)=63.858 temperature=4.259 | | Etotal =404.388 grad(E)=0.507 E(BOND)=66.871 E(ANGL)=70.868 | | E(DIHE)=18.702 E(IMPR)=13.297 E(VDW )=216.639 E(ELEC)=524.190 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3451.904 E(kin)=7503.902 temperature=500.482 | | Etotal =-10955.806 grad(E)=35.476 E(BOND)=2931.053 E(ANGL)=2199.081 | | E(DIHE)=1430.074 E(IMPR)=160.952 E(VDW )=727.723 E(ELEC)=-18455.602 | | E(HARM)=0.000 E(CDIH)=17.355 E(NCS )=0.000 E(NOE )=33.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3481.726 E(kin)=7494.917 temperature=499.883 | | Etotal =-10976.643 grad(E)=35.851 E(BOND)=2846.661 E(ANGL)=2206.160 | | E(DIHE)=1438.046 E(IMPR)=154.324 E(VDW )=694.443 E(ELEC)=-18365.538 | | E(HARM)=0.000 E(CDIH)=11.592 E(NCS )=0.000 E(NOE )=37.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.028 E(kin)=57.953 temperature=3.865 | | Etotal =61.568 grad(E)=0.421 E(BOND)=65.775 E(ANGL)=45.239 | | E(DIHE)=6.697 E(IMPR)=4.671 E(VDW )=21.821 E(ELEC)=57.274 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=4.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3622.932 E(kin)=7486.512 temperature=499.322 | | Etotal =-11109.444 grad(E)=35.958 E(BOND)=2875.646 E(ANGL)=2243.360 | | E(DIHE)=1458.934 E(IMPR)=150.597 E(VDW )=762.041 E(ELEC)=-18649.873 | | E(HARM)=0.000 E(CDIH)=15.160 E(NCS )=0.000 E(NOE )=34.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=423.254 E(kin)=63.694 temperature=4.248 | | Etotal =398.704 grad(E)=0.505 E(BOND)=67.045 E(ANGL)=70.515 | | E(DIHE)=18.828 E(IMPR)=13.126 E(VDW )=213.509 E(ELEC)=518.374 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3413.995 E(kin)=7510.146 temperature=500.898 | | Etotal =-10924.141 grad(E)=35.922 E(BOND)=2935.840 E(ANGL)=2224.758 | | E(DIHE)=1419.866 E(IMPR)=155.802 E(VDW )=695.459 E(ELEC)=-18398.862 | | E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=32.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3415.622 E(kin)=7493.812 temperature=499.809 | | Etotal =-10909.434 grad(E)=35.939 E(BOND)=2842.484 E(ANGL)=2233.816 | | E(DIHE)=1431.179 E(IMPR)=156.304 E(VDW )=709.649 E(ELEC)=-18331.382 | | E(HARM)=0.000 E(CDIH)=14.219 E(NCS )=0.000 E(NOE )=34.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.967 E(kin)=41.131 temperature=2.743 | | Etotal =42.017 grad(E)=0.205 E(BOND)=65.933 E(ANGL)=35.179 | | E(DIHE)=13.975 E(IMPR)=5.723 E(VDW )=16.556 E(ELEC)=44.918 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=3.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3616.454 E(kin)=7486.740 temperature=499.337 | | Etotal =-11103.194 grad(E)=35.957 E(BOND)=2874.610 E(ANGL)=2243.062 | | E(DIHE)=1458.066 E(IMPR)=150.775 E(VDW )=760.403 E(ELEC)=-18639.920 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=34.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=418.160 E(kin)=63.124 temperature=4.210 | | Etotal =394.035 grad(E)=0.498 E(BOND)=67.258 E(ANGL)=69.702 | | E(DIHE)=19.309 E(IMPR)=12.996 E(VDW )=210.365 E(ELEC)=513.272 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=5.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3436.806 E(kin)=7581.232 temperature=505.639 | | Etotal =-11018.038 grad(E)=35.669 E(BOND)=2854.636 E(ANGL)=2131.723 | | E(DIHE)=1447.990 E(IMPR)=152.723 E(VDW )=655.256 E(ELEC)=-18308.026 | | E(HARM)=0.000 E(CDIH)=17.986 E(NCS )=0.000 E(NOE )=29.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3421.511 E(kin)=7501.268 temperature=500.306 | | Etotal =-10922.779 grad(E)=35.925 E(BOND)=2834.661 E(ANGL)=2203.911 | | E(DIHE)=1443.156 E(IMPR)=156.585 E(VDW )=725.321 E(ELEC)=-18333.699 | | E(HARM)=0.000 E(CDIH)=14.071 E(NCS )=0.000 E(NOE )=33.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.817 E(kin)=49.343 temperature=3.291 | | Etotal =51.220 grad(E)=0.155 E(BOND)=54.803 E(ANGL)=42.468 | | E(DIHE)=9.288 E(IMPR)=6.350 E(VDW )=37.625 E(ELEC)=61.864 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3610.546 E(kin)=7487.180 temperature=499.367 | | Etotal =-11097.726 grad(E)=35.956 E(BOND)=2873.399 E(ANGL)=2241.876 | | E(DIHE)=1457.615 E(IMPR)=150.951 E(VDW )=759.340 E(ELEC)=-18630.640 | | E(HARM)=0.000 E(CDIH)=15.098 E(NCS )=0.000 E(NOE )=34.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=413.152 E(kin)=62.800 temperature=4.189 | | Etotal =389.351 grad(E)=0.491 E(BOND)=67.264 E(ANGL)=69.360 | | E(DIHE)=19.253 E(IMPR)=12.884 E(VDW )=207.344 E(ELEC)=508.268 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=5.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3409.392 E(kin)=7495.613 temperature=499.929 | | Etotal =-10905.005 grad(E)=35.918 E(BOND)=2834.571 E(ANGL)=2224.869 | | E(DIHE)=1401.285 E(IMPR)=163.288 E(VDW )=675.665 E(ELEC)=-18252.267 | | E(HARM)=0.000 E(CDIH)=14.983 E(NCS )=0.000 E(NOE )=32.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3430.253 E(kin)=7491.436 temperature=499.650 | | Etotal =-10921.689 grad(E)=35.953 E(BOND)=2828.285 E(ANGL)=2206.128 | | E(DIHE)=1437.177 E(IMPR)=156.958 E(VDW )=663.473 E(ELEC)=-18260.409 | | E(HARM)=0.000 E(CDIH)=16.447 E(NCS )=0.000 E(NOE )=30.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.987 E(kin)=50.922 temperature=3.396 | | Etotal =53.851 grad(E)=0.289 E(BOND)=60.389 E(ANGL)=38.578 | | E(DIHE)=17.312 E(IMPR)=4.270 E(VDW )=14.713 E(ELEC)=54.820 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=2.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3605.243 E(kin)=7487.305 temperature=499.375 | | Etotal =-11092.549 grad(E)=35.956 E(BOND)=2872.073 E(ANGL)=2240.824 | | E(DIHE)=1457.014 E(IMPR)=151.128 E(VDW )=756.521 E(ELEC)=-18619.751 | | E(HARM)=0.000 E(CDIH)=15.138 E(NCS )=0.000 E(NOE )=34.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=408.192 E(kin)=62.487 temperature=4.168 | | Etotal =384.845 grad(E)=0.487 E(BOND)=67.504 E(ANGL)=68.918 | | E(DIHE)=19.507 E(IMPR)=12.755 E(VDW )=204.928 E(ELEC)=504.718 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=5.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3341.653 E(kin)=7507.271 temperature=500.707 | | Etotal =-10848.924 grad(E)=35.699 E(BOND)=2871.410 E(ANGL)=2162.089 | | E(DIHE)=1458.347 E(IMPR)=154.731 E(VDW )=580.152 E(ELEC)=-18124.837 | | E(HARM)=0.000 E(CDIH)=11.201 E(NCS )=0.000 E(NOE )=37.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3368.707 E(kin)=7488.237 temperature=499.437 | | Etotal =-10856.944 grad(E)=35.998 E(BOND)=2834.323 E(ANGL)=2219.844 | | E(DIHE)=1438.726 E(IMPR)=153.251 E(VDW )=647.440 E(ELEC)=-18203.759 | | E(HARM)=0.000 E(CDIH)=16.384 E(NCS )=0.000 E(NOE )=36.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.826 E(kin)=36.527 temperature=2.436 | | Etotal =45.433 grad(E)=0.263 E(BOND)=55.232 E(ANGL)=36.087 | | E(DIHE)=16.381 E(IMPR)=3.739 E(VDW )=60.368 E(ELEC)=73.335 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=4.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3598.485 E(kin)=7487.332 temperature=499.377 | | Etotal =-11085.817 grad(E)=35.957 E(BOND)=2870.994 E(ANGL)=2240.225 | | E(DIHE)=1456.491 E(IMPR)=151.189 E(VDW )=753.404 E(ELEC)=-18607.866 | | E(HARM)=0.000 E(CDIH)=15.174 E(NCS )=0.000 E(NOE )=34.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=404.275 E(kin)=61.897 temperature=4.128 | | Etotal =381.410 grad(E)=0.482 E(BOND)=67.478 E(ANGL)=68.289 | | E(DIHE)=19.662 E(IMPR)=12.592 E(VDW )=203.052 E(ELEC)=502.412 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=5.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3349.688 E(kin)=7487.573 temperature=499.393 | | Etotal =-10837.262 grad(E)=35.783 E(BOND)=2859.839 E(ANGL)=2213.970 | | E(DIHE)=1437.499 E(IMPR)=164.557 E(VDW )=584.076 E(ELEC)=-18140.645 | | E(HARM)=0.000 E(CDIH)=16.694 E(NCS )=0.000 E(NOE )=26.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3320.540 E(kin)=7497.313 temperature=500.042 | | Etotal =-10817.853 grad(E)=36.022 E(BOND)=2828.664 E(ANGL)=2247.837 | | E(DIHE)=1448.736 E(IMPR)=158.843 E(VDW )=599.159 E(ELEC)=-18143.963 | | E(HARM)=0.000 E(CDIH)=12.999 E(NCS )=0.000 E(NOE )=29.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.614 E(kin)=48.313 temperature=3.222 | | Etotal =50.437 grad(E)=0.341 E(BOND)=53.866 E(ANGL)=49.191 | | E(DIHE)=8.803 E(IMPR)=4.346 E(VDW )=15.565 E(ELEC)=44.030 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3590.765 E(kin)=7487.609 temperature=499.395 | | Etotal =-11078.374 grad(E)=35.959 E(BOND)=2869.818 E(ANGL)=2240.436 | | E(DIHE)=1456.276 E(IMPR)=151.401 E(VDW )=749.120 E(ELEC)=-18594.980 | | E(HARM)=0.000 E(CDIH)=15.113 E(NCS )=0.000 E(NOE )=34.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=401.237 E(kin)=61.582 temperature=4.107 | | Etotal =378.738 grad(E)=0.479 E(BOND)=67.497 E(ANGL)=67.842 | | E(DIHE)=19.484 E(IMPR)=12.501 E(VDW )=201.827 E(ELEC)=501.271 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=5.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3423.007 E(kin)=7521.174 temperature=501.634 | | Etotal =-10944.181 grad(E)=35.917 E(BOND)=2758.547 E(ANGL)=2236.229 | | E(DIHE)=1444.663 E(IMPR)=163.432 E(VDW )=676.667 E(ELEC)=-18266.522 | | E(HARM)=0.000 E(CDIH)=12.832 E(NCS )=0.000 E(NOE )=29.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3376.877 E(kin)=7507.512 temperature=500.723 | | Etotal =-10884.389 grad(E)=35.917 E(BOND)=2811.063 E(ANGL)=2227.711 | | E(DIHE)=1433.075 E(IMPR)=166.441 E(VDW )=633.665 E(ELEC)=-18202.107 | | E(HARM)=0.000 E(CDIH)=14.077 E(NCS )=0.000 E(NOE )=31.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.830 E(kin)=41.981 temperature=2.800 | | Etotal =51.503 grad(E)=0.227 E(BOND)=58.178 E(ANGL)=32.178 | | E(DIHE)=9.992 E(IMPR)=4.554 E(VDW )=39.940 E(ELEC)=74.527 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3584.984 E(kin)=7488.147 temperature=499.431 | | Etotal =-11073.131 grad(E)=35.958 E(BOND)=2868.230 E(ANGL)=2240.093 | | E(DIHE)=1455.649 E(IMPR)=151.808 E(VDW )=745.999 E(ELEC)=-18584.361 | | E(HARM)=0.000 E(CDIH)=15.085 E(NCS )=0.000 E(NOE )=34.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=397.327 E(kin)=61.220 temperature=4.083 | | Etotal =375.003 grad(E)=0.474 E(BOND)=67.933 E(ANGL)=67.160 | | E(DIHE)=19.653 E(IMPR)=12.592 E(VDW )=200.067 E(ELEC)=498.688 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3394.054 E(kin)=7376.430 temperature=491.980 | | Etotal =-10770.484 grad(E)=36.321 E(BOND)=2797.753 E(ANGL)=2297.152 | | E(DIHE)=1449.764 E(IMPR)=159.323 E(VDW )=610.865 E(ELEC)=-18126.169 | | E(HARM)=0.000 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=29.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3370.482 E(kin)=7491.167 temperature=499.632 | | Etotal =-10861.648 grad(E)=35.880 E(BOND)=2818.504 E(ANGL)=2222.329 | | E(DIHE)=1435.892 E(IMPR)=165.647 E(VDW )=647.998 E(ELEC)=-18204.504 | | E(HARM)=0.000 E(CDIH)=14.289 E(NCS )=0.000 E(NOE )=38.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.875 E(kin)=56.854 temperature=3.792 | | Etotal =59.264 grad(E)=0.254 E(BOND)=65.302 E(ANGL)=35.042 | | E(DIHE)=9.665 E(IMPR)=4.859 E(VDW )=19.192 E(ELEC)=50.529 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=6.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3579.339 E(kin)=7488.227 temperature=499.436 | | Etotal =-11067.566 grad(E)=35.956 E(BOND)=2866.922 E(ANGL)=2239.625 | | E(DIHE)=1455.129 E(IMPR)=152.172 E(VDW )=743.420 E(ELEC)=-18574.365 | | E(HARM)=0.000 E(CDIH)=15.064 E(NCS )=0.000 E(NOE )=34.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=393.606 E(kin)=61.111 temperature=4.076 | | Etotal =371.705 grad(E)=0.469 E(BOND)=68.331 E(ANGL)=66.574 | | E(DIHE)=19.711 E(IMPR)=12.645 E(VDW )=198.064 E(ELEC)=495.893 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3367.360 E(kin)=7556.762 temperature=504.007 | | Etotal =-10924.122 grad(E)=35.584 E(BOND)=2706.913 E(ANGL)=2259.445 | | E(DIHE)=1423.366 E(IMPR)=158.799 E(VDW )=659.451 E(ELEC)=-18198.023 | | E(HARM)=0.000 E(CDIH)=19.855 E(NCS )=0.000 E(NOE )=46.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3343.933 E(kin)=7496.317 temperature=499.976 | | Etotal =-10840.250 grad(E)=35.837 E(BOND)=2809.561 E(ANGL)=2248.168 | | E(DIHE)=1437.114 E(IMPR)=166.935 E(VDW )=656.304 E(ELEC)=-18207.689 | | E(HARM)=0.000 E(CDIH)=14.228 E(NCS )=0.000 E(NOE )=35.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.764 E(kin)=63.886 temperature=4.261 | | Etotal =66.145 grad(E)=0.387 E(BOND)=72.540 E(ANGL)=40.681 | | E(DIHE)=10.512 E(IMPR)=8.068 E(VDW )=43.927 E(ELEC)=67.647 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=5.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3573.303 E(kin)=7488.434 temperature=499.450 | | Etotal =-11061.737 grad(E)=35.953 E(BOND)=2865.451 E(ANGL)=2239.844 | | E(DIHE)=1454.667 E(IMPR)=152.551 E(VDW )=741.186 E(ELEC)=-18564.963 | | E(HARM)=0.000 E(CDIH)=15.043 E(NCS )=0.000 E(NOE )=34.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=390.326 E(kin)=61.197 temperature=4.082 | | Etotal =368.816 grad(E)=0.468 E(BOND)=69.040 E(ANGL)=66.051 | | E(DIHE)=19.736 E(IMPR)=12.764 E(VDW )=196.119 E(ELEC)=493.033 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=5.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3419.457 E(kin)=7467.528 temperature=498.056 | | Etotal =-10886.985 grad(E)=35.652 E(BOND)=2771.865 E(ANGL)=2214.065 | | E(DIHE)=1431.425 E(IMPR)=161.039 E(VDW )=760.573 E(ELEC)=-18278.581 | | E(HARM)=0.000 E(CDIH)=16.801 E(NCS )=0.000 E(NOE )=35.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3395.178 E(kin)=7501.925 temperature=500.350 | | Etotal =-10897.103 grad(E)=35.785 E(BOND)=2796.474 E(ANGL)=2223.310 | | E(DIHE)=1437.329 E(IMPR)=162.021 E(VDW )=745.239 E(ELEC)=-18310.006 | | E(HARM)=0.000 E(CDIH)=14.436 E(NCS )=0.000 E(NOE )=34.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.868 E(kin)=51.505 temperature=3.435 | | Etotal =53.930 grad(E)=0.219 E(BOND)=50.749 E(ANGL)=34.086 | | E(DIHE)=8.274 E(IMPR)=3.273 E(VDW )=46.100 E(ELEC)=62.870 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=3.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3568.850 E(kin)=7488.771 temperature=499.473 | | Etotal =-11057.621 grad(E)=35.948 E(BOND)=2863.726 E(ANGL)=2239.431 | | E(DIHE)=1454.233 E(IMPR)=152.787 E(VDW )=741.288 E(ELEC)=-18558.589 | | E(HARM)=0.000 E(CDIH)=15.028 E(NCS )=0.000 E(NOE )=34.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=386.442 E(kin)=61.010 temperature=4.069 | | Etotal =365.182 grad(E)=0.464 E(BOND)=69.481 E(ANGL)=65.494 | | E(DIHE)=19.718 E(IMPR)=12.700 E(VDW )=193.790 E(ELEC)=488.556 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=5.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5030 SELRPN: 0 atoms have been selected out of 5030 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : -0.02670 -0.04527 0.05677 ang. mom. [amu A/ps] :-150896.17271 -51618.43369-116139.00042 kin. ener. [Kcal/mol] : 1.79910 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12439 exclusions, 4145 interactions(1-4) and 8294 GB exclusions NBONDS: found 658965 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1210.103 E(kin)=7531.643 temperature=502.332 | | Etotal =-8741.746 grad(E)=43.899 E(BOND)=3845.087 E(ANGL)=2267.383 | | E(DIHE)=2385.709 E(IMPR)=225.455 E(VDW )=760.573 E(ELEC)=-18278.581 | | E(HARM)=0.000 E(CDIH)=16.801 E(NCS )=0.000 E(NOE )=35.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2238.044 E(kin)=7449.063 temperature=496.824 | | Etotal =-9687.108 grad(E)=38.904 E(BOND)=2867.657 E(ANGL)=2173.984 | | E(DIHE)=2287.998 E(IMPR)=204.369 E(VDW )=635.822 E(ELEC)=-17909.649 | | E(HARM)=0.000 E(CDIH)=16.221 E(NCS )=0.000 E(NOE )=36.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2130.956 E(kin)=7611.733 temperature=507.674 | | Etotal =-9742.689 grad(E)=39.106 E(BOND)=2910.816 E(ANGL)=2177.008 | | E(DIHE)=2315.631 E(IMPR)=209.748 E(VDW )=738.284 E(ELEC)=-18147.522 | | E(HARM)=0.000 E(CDIH)=19.716 E(NCS )=0.000 E(NOE )=33.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=263.934 E(kin)=226.848 temperature=15.130 | | Etotal =148.512 grad(E)=0.965 E(BOND)=131.480 E(ANGL)=71.868 | | E(DIHE)=28.426 E(IMPR)=6.357 E(VDW )=45.367 E(ELEC)=97.771 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2214.275 E(kin)=7548.888 temperature=503.482 | | Etotal =-9763.163 grad(E)=38.733 E(BOND)=2847.302 E(ANGL)=2141.384 | | E(DIHE)=2273.749 E(IMPR)=198.381 E(VDW )=529.741 E(ELEC)=-17800.313 | | E(HARM)=0.000 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=33.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.822 E(kin)=7497.404 temperature=500.048 | | Etotal =-9673.226 grad(E)=38.921 E(BOND)=2876.854 E(ANGL)=2190.258 | | E(DIHE)=2278.267 E(IMPR)=213.091 E(VDW )=579.760 E(ELEC)=-17868.144 | | E(HARM)=0.000 E(CDIH)=18.882 E(NCS )=0.000 E(NOE )=37.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.699 E(kin)=81.202 temperature=5.416 | | Etotal =82.465 grad(E)=0.306 E(BOND)=71.096 E(ANGL)=36.870 | | E(DIHE)=6.278 E(IMPR)=7.441 E(VDW )=34.530 E(ELEC)=38.689 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=4.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2153.389 E(kin)=7554.568 temperature=503.861 | | Etotal =-9707.957 grad(E)=39.014 E(BOND)=2893.835 E(ANGL)=2183.633 | | E(DIHE)=2296.949 E(IMPR)=211.420 E(VDW )=659.022 E(ELEC)=-18007.833 | | E(HARM)=0.000 E(CDIH)=19.299 E(NCS )=0.000 E(NOE )=35.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.755 E(kin)=179.707 temperature=11.986 | | Etotal =125.038 grad(E)=0.722 E(BOND)=107.047 E(ANGL)=57.498 | | E(DIHE)=27.798 E(IMPR)=7.119 E(VDW )=88.925 E(ELEC)=158.244 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2285.834 E(kin)=7582.205 temperature=505.704 | | Etotal =-9868.039 grad(E)=38.807 E(BOND)=2752.211 E(ANGL)=2196.894 | | E(DIHE)=2269.185 E(IMPR)=179.907 E(VDW )=610.625 E(ELEC)=-17927.482 | | E(HARM)=0.000 E(CDIH)=20.908 E(NCS )=0.000 E(NOE )=29.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2279.434 E(kin)=7507.299 temperature=500.708 | | Etotal =-9786.733 grad(E)=38.728 E(BOND)=2838.301 E(ANGL)=2163.553 | | E(DIHE)=2281.391 E(IMPR)=190.521 E(VDW )=577.951 E(ELEC)=-17897.205 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=41.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.757 E(kin)=64.347 temperature=4.292 | | Etotal =62.538 grad(E)=0.359 E(BOND)=65.795 E(ANGL)=36.699 | | E(DIHE)=7.759 E(IMPR)=7.889 E(VDW )=30.997 E(ELEC)=42.267 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=5.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2195.404 E(kin)=7538.812 temperature=502.810 | | Etotal =-9734.216 grad(E)=38.919 E(BOND)=2875.324 E(ANGL)=2176.940 | | E(DIHE)=2291.763 E(IMPR)=204.453 E(VDW )=631.999 E(ELEC)=-17970.957 | | E(HARM)=0.000 E(CDIH)=18.557 E(NCS )=0.000 E(NOE )=37.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.370 E(kin)=152.992 temperature=10.204 | | Etotal =114.480 grad(E)=0.639 E(BOND)=98.832 E(ANGL)=52.370 | | E(DIHE)=24.270 E(IMPR)=12.312 E(VDW )=83.980 E(ELEC)=141.454 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=6.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2365.595 E(kin)=7524.940 temperature=501.885 | | Etotal =-9890.535 grad(E)=38.523 E(BOND)=2743.032 E(ANGL)=2246.732 | | E(DIHE)=2259.696 E(IMPR)=200.291 E(VDW )=605.351 E(ELEC)=-18000.921 | | E(HARM)=0.000 E(CDIH)=12.987 E(NCS )=0.000 E(NOE )=42.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2357.331 E(kin)=7504.896 temperature=500.548 | | Etotal =-9862.227 grad(E)=38.535 E(BOND)=2828.837 E(ANGL)=2167.927 | | E(DIHE)=2265.041 E(IMPR)=193.879 E(VDW )=599.227 E(ELEC)=-17967.299 | | E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=35.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.786 E(kin)=55.551 temperature=3.705 | | Etotal =53.000 grad(E)=0.248 E(BOND)=57.672 E(ANGL)=37.285 | | E(DIHE)=10.901 E(IMPR)=5.135 E(VDW )=12.692 E(ELEC)=49.315 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=8.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2235.886 E(kin)=7530.333 temperature=502.245 | | Etotal =-9766.219 grad(E)=38.823 E(BOND)=2863.702 E(ANGL)=2174.686 | | E(DIHE)=2285.082 E(IMPR)=201.810 E(VDW )=623.806 E(ELEC)=-17970.043 | | E(HARM)=0.000 E(CDIH)=17.694 E(NCS )=0.000 E(NOE )=37.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.541 E(kin)=136.169 temperature=9.082 | | Etotal =116.636 grad(E)=0.591 E(BOND)=92.534 E(ANGL)=49.191 | | E(DIHE)=24.604 E(IMPR)=11.885 E(VDW )=74.371 E(ELEC)=124.970 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=7.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.03066 -0.00772 -0.01376 ang. mom. [amu A/ps] : 292667.68332-320661.15047-359680.24304 kin. ener. [Kcal/mol] : 0.35726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2683.047 E(kin)=7118.219 temperature=474.758 | | Etotal =-9801.266 grad(E)=37.968 E(BOND)=2692.414 E(ANGL)=2306.502 | | E(DIHE)=2259.696 E(IMPR)=280.407 E(VDW )=605.351 E(ELEC)=-18000.921 | | E(HARM)=0.000 E(CDIH)=12.987 E(NCS )=0.000 E(NOE )=42.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3118.801 E(kin)=7123.509 temperature=475.111 | | Etotal =-10242.310 grad(E)=36.096 E(BOND)=2465.352 E(ANGL)=2032.058 | | E(DIHE)=2291.771 E(IMPR)=213.416 E(VDW )=560.063 E(ELEC)=-17846.173 | | E(HARM)=0.000 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=30.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3003.639 E(kin)=7172.536 temperature=478.381 | | Etotal =-10176.174 grad(E)=36.200 E(BOND)=2524.258 E(ANGL)=2044.627 | | E(DIHE)=2271.693 E(IMPR)=227.512 E(VDW )=582.533 E(ELEC)=-17880.917 | | E(HARM)=0.000 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=38.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.227 E(kin)=89.600 temperature=5.976 | | Etotal =78.997 grad(E)=0.371 E(BOND)=58.619 E(ANGL)=47.390 | | E(DIHE)=8.001 E(IMPR)=15.864 E(VDW )=40.516 E(ELEC)=59.602 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=5.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3014.244 E(kin)=7100.592 temperature=473.583 | | Etotal =-10114.836 grad(E)=36.305 E(BOND)=2544.068 E(ANGL)=2036.927 | | E(DIHE)=2281.835 E(IMPR)=219.918 E(VDW )=558.249 E(ELEC)=-17794.920 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=29.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3079.784 E(kin)=7109.946 temperature=474.206 | | Etotal =-10189.731 grad(E)=35.974 E(BOND)=2498.588 E(ANGL)=2008.076 | | E(DIHE)=2279.903 E(IMPR)=220.545 E(VDW )=598.055 E(ELEC)=-17846.051 | | E(HARM)=0.000 E(CDIH)=15.555 E(NCS )=0.000 E(NOE )=35.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.007 E(kin)=52.837 temperature=3.524 | | Etotal =77.930 grad(E)=0.208 E(BOND)=46.687 E(ANGL)=30.371 | | E(DIHE)=8.803 E(IMPR)=8.678 E(VDW )=32.259 E(ELEC)=56.805 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3041.711 E(kin)=7141.241 temperature=476.294 | | Etotal =-10182.952 grad(E)=36.087 E(BOND)=2511.423 E(ANGL)=2026.352 | | E(DIHE)=2275.798 E(IMPR)=224.028 E(VDW )=590.294 E(ELEC)=-17863.484 | | E(HARM)=0.000 E(CDIH)=15.653 E(NCS )=0.000 E(NOE )=36.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.405 E(kin)=79.933 temperature=5.331 | | Etotal =78.758 grad(E)=0.321 E(BOND)=54.522 E(ANGL)=43.796 | | E(DIHE)=9.360 E(IMPR)=13.253 E(VDW )=37.434 E(ELEC)=60.775 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=5.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2996.074 E(kin)=7181.641 temperature=478.988 | | Etotal =-10177.715 grad(E)=35.993 E(BOND)=2464.102 E(ANGL)=2059.792 | | E(DIHE)=2282.129 E(IMPR)=219.808 E(VDW )=720.363 E(ELEC)=-17965.242 | | E(HARM)=0.000 E(CDIH)=10.706 E(NCS )=0.000 E(NOE )=30.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3003.904 E(kin)=7120.192 temperature=474.890 | | Etotal =-10124.096 grad(E)=36.053 E(BOND)=2511.865 E(ANGL)=2059.904 | | E(DIHE)=2278.599 E(IMPR)=227.010 E(VDW )=679.135 E(ELEC)=-17933.436 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=36.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.415 E(kin)=43.327 temperature=2.890 | | Etotal =41.511 grad(E)=0.190 E(BOND)=47.852 E(ANGL)=38.994 | | E(DIHE)=7.935 E(IMPR)=4.777 E(VDW )=47.325 E(ELEC)=56.485 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3029.109 E(kin)=7134.225 temperature=475.826 | | Etotal =-10163.334 grad(E)=36.076 E(BOND)=2511.570 E(ANGL)=2037.536 | | E(DIHE)=2276.731 E(IMPR)=225.022 E(VDW )=619.908 E(ELEC)=-17886.801 | | E(HARM)=0.000 E(CDIH)=15.865 E(NCS )=0.000 E(NOE )=36.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=76.274 E(kin)=70.595 temperature=4.708 | | Etotal =74.023 grad(E)=0.285 E(BOND)=52.394 E(ANGL)=45.119 | | E(DIHE)=9.007 E(IMPR)=11.255 E(VDW )=58.606 E(ELEC)=67.921 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3103.785 E(kin)=7099.827 temperature=473.532 | | Etotal =-10203.612 grad(E)=35.957 E(BOND)=2493.623 E(ANGL)=2092.304 | | E(DIHE)=2270.326 E(IMPR)=236.697 E(VDW )=651.189 E(ELEC)=-18015.120 | | E(HARM)=0.000 E(CDIH)=14.554 E(NCS )=0.000 E(NOE )=52.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3070.088 E(kin)=7133.801 temperature=475.798 | | Etotal =-10203.890 grad(E)=35.964 E(BOND)=2496.332 E(ANGL)=2042.644 | | E(DIHE)=2277.672 E(IMPR)=222.781 E(VDW )=647.302 E(ELEC)=-17941.559 | | E(HARM)=0.000 E(CDIH)=16.163 E(NCS )=0.000 E(NOE )=34.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.564 E(kin)=40.896 temperature=2.728 | | Etotal =43.918 grad(E)=0.162 E(BOND)=49.061 E(ANGL)=39.099 | | E(DIHE)=6.412 E(IMPR)=4.973 E(VDW )=31.638 E(ELEC)=60.242 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=7.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3039.354 E(kin)=7134.119 temperature=475.819 | | Etotal =-10173.473 grad(E)=36.048 E(BOND)=2507.761 E(ANGL)=2038.813 | | E(DIHE)=2276.966 E(IMPR)=224.462 E(VDW )=626.756 E(ELEC)=-17900.491 | | E(HARM)=0.000 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=36.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=70.194 E(kin)=64.467 temperature=4.300 | | Etotal =70.001 grad(E)=0.264 E(BOND)=52.001 E(ANGL)=43.748 | | E(DIHE)=8.444 E(IMPR)=10.106 E(VDW )=54.470 E(ELEC)=70.210 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.02490 -0.03050 -0.04721 ang. mom. [amu A/ps] : -86444.33823-123276.27874 70785.13689 kin. ener. [Kcal/mol] : 1.13593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3321.058 E(kin)=6776.245 temperature=451.950 | | Etotal =-10097.303 grad(E)=35.519 E(BOND)=2450.000 E(ANGL)=2147.558 | | E(DIHE)=2270.326 E(IMPR)=331.376 E(VDW )=651.189 E(ELEC)=-18015.120 | | E(HARM)=0.000 E(CDIH)=14.554 E(NCS )=0.000 E(NOE )=52.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3685.909 E(kin)=6826.381 temperature=455.294 | | Etotal =-10512.290 grad(E)=34.042 E(BOND)=2313.896 E(ANGL)=1922.611 | | E(DIHE)=2264.384 E(IMPR)=235.502 E(VDW )=557.980 E(ELEC)=-17863.216 | | E(HARM)=0.000 E(CDIH)=25.993 E(NCS )=0.000 E(NOE )=30.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.217 E(kin)=6791.339 temperature=452.957 | | Etotal =-10429.556 grad(E)=34.271 E(BOND)=2324.230 E(ANGL)=1954.691 | | E(DIHE)=2275.256 E(IMPR)=262.217 E(VDW )=613.875 E(ELEC)=-17909.927 | | E(HARM)=0.000 E(CDIH)=14.924 E(NCS )=0.000 E(NOE )=35.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.748 E(kin)=84.861 temperature=5.660 | | Etotal =61.915 grad(E)=0.342 E(BOND)=45.083 E(ANGL)=55.635 | | E(DIHE)=7.906 E(IMPR)=22.300 E(VDW )=27.243 E(ELEC)=81.050 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=7.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3820.549 E(kin)=6658.243 temperature=444.080 | | Etotal =-10478.792 grad(E)=34.321 E(BOND)=2388.237 E(ANGL)=1892.440 | | E(DIHE)=2286.435 E(IMPR)=216.041 E(VDW )=763.422 E(ELEC)=-18056.063 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=26.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3758.159 E(kin)=6761.095 temperature=450.939 | | Etotal =-10519.254 grad(E)=34.178 E(BOND)=2316.244 E(ANGL)=1930.357 | | E(DIHE)=2285.835 E(IMPR)=236.726 E(VDW )=629.148 E(ELEC)=-17966.711 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=34.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.126 E(kin)=40.468 temperature=2.699 | | Etotal =48.321 grad(E)=0.217 E(BOND)=35.635 E(ANGL)=45.434 | | E(DIHE)=11.325 E(IMPR)=14.256 E(VDW )=50.921 E(ELEC)=64.306 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=5.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3698.188 E(kin)=6776.217 temperature=451.948 | | Etotal =-10474.405 grad(E)=34.224 E(BOND)=2320.237 E(ANGL)=1942.524 | | E(DIHE)=2280.545 E(IMPR)=249.472 E(VDW )=621.512 E(ELEC)=-17938.319 | | E(HARM)=0.000 E(CDIH)=14.588 E(NCS )=0.000 E(NOE )=35.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.085 E(kin)=68.178 temperature=4.547 | | Etotal =71.384 grad(E)=0.290 E(BOND)=40.830 E(ANGL)=52.228 | | E(DIHE)=11.106 E(IMPR)=22.643 E(VDW )=41.544 E(ELEC)=78.475 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=6.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3731.679 E(kin)=6840.508 temperature=456.236 | | Etotal =-10572.186 grad(E)=33.993 E(BOND)=2295.196 E(ANGL)=1859.535 | | E(DIHE)=2275.743 E(IMPR)=237.998 E(VDW )=571.505 E(ELEC)=-17863.295 | | E(HARM)=0.000 E(CDIH)=14.443 E(NCS )=0.000 E(NOE )=36.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3706.623 E(kin)=6738.461 temperature=449.430 | | Etotal =-10445.084 grad(E)=34.196 E(BOND)=2315.671 E(ANGL)=1916.875 | | E(DIHE)=2285.783 E(IMPR)=239.166 E(VDW )=723.542 E(ELEC)=-17974.343 | | E(HARM)=0.000 E(CDIH)=11.855 E(NCS )=0.000 E(NOE )=36.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.475 E(kin)=55.994 temperature=3.735 | | Etotal =51.796 grad(E)=0.306 E(BOND)=45.505 E(ANGL)=31.457 | | E(DIHE)=8.136 E(IMPR)=8.158 E(VDW )=70.241 E(ELEC)=60.829 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=5.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3701.000 E(kin)=6763.632 temperature=451.109 | | Etotal =-10464.631 grad(E)=34.215 E(BOND)=2318.715 E(ANGL)=1933.974 | | E(DIHE)=2282.291 E(IMPR)=246.036 E(VDW )=655.522 E(ELEC)=-17950.327 | | E(HARM)=0.000 E(CDIH)=13.677 E(NCS )=0.000 E(NOE )=35.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=78.815 E(kin)=66.789 temperature=4.455 | | Etotal =66.951 grad(E)=0.296 E(BOND)=42.500 E(ANGL)=47.902 | | E(DIHE)=10.507 E(IMPR)=19.687 E(VDW )=71.474 E(ELEC)=75.015 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=6.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3743.839 E(kin)=6730.959 temperature=448.929 | | Etotal =-10474.798 grad(E)=33.973 E(BOND)=2258.241 E(ANGL)=1888.000 | | E(DIHE)=2266.491 E(IMPR)=264.502 E(VDW )=609.027 E(ELEC)=-17814.427 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=40.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3735.214 E(kin)=6746.029 temperature=449.935 | | Etotal =-10481.243 grad(E)=34.243 E(BOND)=2312.042 E(ANGL)=1904.004 | | E(DIHE)=2265.135 E(IMPR)=245.253 E(VDW )=546.555 E(ELEC)=-17800.069 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=33.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.544 E(kin)=44.145 temperature=2.944 | | Etotal =48.005 grad(E)=0.231 E(BOND)=46.270 E(ANGL)=21.501 | | E(DIHE)=10.146 E(IMPR)=8.677 E(VDW )=24.275 E(ELEC)=25.828 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3709.553 E(kin)=6759.231 temperature=450.815 | | Etotal =-10468.784 grad(E)=34.222 E(BOND)=2317.047 E(ANGL)=1926.482 | | E(DIHE)=2278.002 E(IMPR)=245.840 E(VDW )=628.280 E(ELEC)=-17912.762 | | E(HARM)=0.000 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=34.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=71.004 E(kin)=62.377 temperature=4.160 | | Etotal =63.164 grad(E)=0.281 E(BOND)=43.569 E(ANGL)=44.776 | | E(DIHE)=12.796 E(IMPR)=17.596 E(VDW )=78.772 E(ELEC)=92.847 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=5.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.04215 0.02423 0.00683 ang. mom. [amu A/ps] :-251040.87777 198309.64845-174827.69608 kin. ener. [Kcal/mol] : 0.72449 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3942.666 E(kin)=6407.331 temperature=427.345 | | Etotal =-10349.996 grad(E)=33.689 E(BOND)=2222.626 E(ANGL)=1942.616 | | E(DIHE)=2266.491 E(IMPR)=370.303 E(VDW )=609.027 E(ELEC)=-17814.427 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=40.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4364.340 E(kin)=6405.869 temperature=427.247 | | Etotal =-10770.210 grad(E)=32.407 E(BOND)=2118.981 E(ANGL)=1848.132 | | E(DIHE)=2265.186 E(IMPR)=272.902 E(VDW )=670.634 E(ELEC)=-17979.612 | | E(HARM)=0.000 E(CDIH)=13.438 E(NCS )=0.000 E(NOE )=20.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4241.405 E(kin)=6422.979 temperature=428.388 | | Etotal =-10664.384 grad(E)=32.621 E(BOND)=2162.451 E(ANGL)=1843.959 | | E(DIHE)=2262.902 E(IMPR)=290.751 E(VDW )=628.011 E(ELEC)=-17900.741 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=35.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.566 E(kin)=62.138 temperature=4.144 | | Etotal =76.507 grad(E)=0.233 E(BOND)=42.214 E(ANGL)=37.602 | | E(DIHE)=5.121 E(IMPR)=28.300 E(VDW )=16.770 E(ELEC)=37.685 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=6.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4546.738 E(kin)=6334.702 temperature=422.501 | | Etotal =-10881.440 grad(E)=32.586 E(BOND)=2180.821 E(ANGL)=1800.567 | | E(DIHE)=2272.324 E(IMPR)=253.058 E(VDW )=725.686 E(ELEC)=-18162.779 | | E(HARM)=0.000 E(CDIH)=12.642 E(NCS )=0.000 E(NOE )=36.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4453.624 E(kin)=6393.511 temperature=426.423 | | Etotal =-10847.135 grad(E)=32.352 E(BOND)=2144.742 E(ANGL)=1796.135 | | E(DIHE)=2276.125 E(IMPR)=244.401 E(VDW )=739.650 E(ELEC)=-18094.884 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=34.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.270 E(kin)=38.136 temperature=2.544 | | Etotal =79.550 grad(E)=0.170 E(BOND)=30.396 E(ANGL)=22.704 | | E(DIHE)=8.042 E(IMPR)=9.054 E(VDW )=21.246 E(ELEC)=81.778 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=5.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4347.514 E(kin)=6408.245 temperature=427.406 | | Etotal =-10755.759 grad(E)=32.486 E(BOND)=2153.596 E(ANGL)=1820.047 | | E(DIHE)=2269.514 E(IMPR)=267.576 E(VDW )=683.830 E(ELEC)=-17997.812 | | E(HARM)=0.000 E(CDIH)=12.643 E(NCS )=0.000 E(NOE )=34.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.560 E(kin)=53.617 temperature=3.576 | | Etotal =120.167 grad(E)=0.244 E(BOND)=37.833 E(ANGL)=39.198 | | E(DIHE)=9.443 E(IMPR)=31.281 E(VDW )=59.009 E(ELEC)=116.090 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=5.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4498.145 E(kin)=6399.916 temperature=426.850 | | Etotal =-10898.060 grad(E)=32.237 E(BOND)=2118.029 E(ANGL)=1807.883 | | E(DIHE)=2289.553 E(IMPR)=264.621 E(VDW )=629.666 E(ELEC)=-18046.650 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=32.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4549.017 E(kin)=6367.035 temperature=424.657 | | Etotal =-10916.052 grad(E)=32.220 E(BOND)=2132.392 E(ANGL)=1791.597 | | E(DIHE)=2284.493 E(IMPR)=264.575 E(VDW )=680.260 E(ELEC)=-18116.486 | | E(HARM)=0.000 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=35.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.084 E(kin)=35.392 temperature=2.360 | | Etotal =40.640 grad(E)=0.148 E(BOND)=34.316 E(ANGL)=26.929 | | E(DIHE)=8.804 E(IMPR)=9.517 E(VDW )=39.365 E(ELEC)=49.394 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=3.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4414.682 E(kin)=6394.508 temperature=426.489 | | Etotal =-10809.190 grad(E)=32.397 E(BOND)=2146.528 E(ANGL)=1810.564 | | E(DIHE)=2274.507 E(IMPR)=266.576 E(VDW )=682.640 E(ELEC)=-18037.370 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=35.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.758 E(kin)=52.072 temperature=3.473 | | Etotal =126.044 grad(E)=0.251 E(BOND)=38.035 E(ANGL)=38.025 | | E(DIHE)=11.625 E(IMPR)=26.164 E(VDW )=53.299 E(ELEC)=113.699 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=5.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4597.018 E(kin)=6385.624 temperature=425.897 | | Etotal =-10982.643 grad(E)=32.249 E(BOND)=2134.419 E(ANGL)=1792.408 | | E(DIHE)=2280.687 E(IMPR)=243.083 E(VDW )=641.042 E(ELEC)=-18122.543 | | E(HARM)=0.000 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=34.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4552.773 E(kin)=6384.010 temperature=425.789 | | Etotal =-10936.783 grad(E)=32.226 E(BOND)=2122.600 E(ANGL)=1800.209 | | E(DIHE)=2282.305 E(IMPR)=261.613 E(VDW )=648.309 E(ELEC)=-18099.694 | | E(HARM)=0.000 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=36.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.558 E(kin)=36.014 temperature=2.402 | | Etotal =48.187 grad(E)=0.160 E(BOND)=32.402 E(ANGL)=25.490 | | E(DIHE)=4.612 E(IMPR)=9.945 E(VDW )=23.882 E(ELEC)=33.126 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=8.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4449.205 E(kin)=6391.884 temperature=426.314 | | Etotal =-10841.088 grad(E)=32.355 E(BOND)=2140.546 E(ANGL)=1807.975 | | E(DIHE)=2276.456 E(IMPR)=265.335 E(VDW )=674.057 E(ELEC)=-18052.951 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=35.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.201 E(kin)=48.770 temperature=3.253 | | Etotal =124.693 grad(E)=0.243 E(BOND)=38.142 E(ANGL)=35.595 | | E(DIHE)=10.866 E(IMPR)=23.297 E(VDW )=49.942 E(ELEC)=103.432 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=6.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : -0.02234 -0.01473 0.03988 ang. mom. [amu A/ps] : -98217.10647 51731.68185 23490.94776 kin. ener. [Kcal/mol] : 0.69322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4903.133 E(kin)=5964.185 temperature=397.789 | | Etotal =-10867.318 grad(E)=32.020 E(BOND)=2102.047 E(ANGL)=1842.871 | | E(DIHE)=2280.687 E(IMPR)=340.317 E(VDW )=641.042 E(ELEC)=-18122.543 | | E(HARM)=0.000 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=34.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5180.074 E(kin)=5974.403 temperature=398.470 | | Etotal =-11154.477 grad(E)=31.421 E(BOND)=2073.254 E(ANGL)=1745.170 | | E(DIHE)=2275.461 E(IMPR)=264.025 E(VDW )=694.135 E(ELEC)=-18253.894 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=38.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5071.943 E(kin)=6031.200 temperature=402.258 | | Etotal =-11103.143 grad(E)=31.334 E(BOND)=2061.085 E(ANGL)=1733.617 | | E(DIHE)=2288.455 E(IMPR)=285.849 E(VDW )=699.359 E(ELEC)=-18216.956 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=35.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.847 E(kin)=45.160 temperature=3.012 | | Etotal =79.766 grad(E)=0.249 E(BOND)=34.308 E(ANGL)=27.698 | | E(DIHE)=8.393 E(IMPR)=26.668 E(VDW )=52.655 E(ELEC)=62.942 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5320.213 E(kin)=5980.051 temperature=398.847 | | Etotal =-11300.264 grad(E)=31.182 E(BOND)=2039.098 E(ANGL)=1709.022 | | E(DIHE)=2275.798 E(IMPR)=255.974 E(VDW )=677.502 E(ELEC)=-18301.114 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=33.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5252.063 E(kin)=6014.902 temperature=401.171 | | Etotal =-11266.965 grad(E)=31.086 E(BOND)=2032.157 E(ANGL)=1685.896 | | E(DIHE)=2274.152 E(IMPR)=267.186 E(VDW )=680.251 E(ELEC)=-18256.238 | | E(HARM)=0.000 E(CDIH)=11.965 E(NCS )=0.000 E(NOE )=37.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.524 E(kin)=40.009 temperature=2.668 | | Etotal =66.331 grad(E)=0.244 E(BOND)=32.943 E(ANGL)=34.928 | | E(DIHE)=5.177 E(IMPR)=10.021 E(VDW )=19.378 E(ELEC)=54.471 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5162.003 E(kin)=6023.051 temperature=401.715 | | Etotal =-11185.054 grad(E)=31.210 E(BOND)=2046.621 E(ANGL)=1709.757 | | E(DIHE)=2281.303 E(IMPR)=276.518 E(VDW )=689.805 E(ELEC)=-18236.597 | | E(HARM)=0.000 E(CDIH)=10.937 E(NCS )=0.000 E(NOE )=36.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.993 E(kin)=43.434 temperature=2.897 | | Etotal =109.957 grad(E)=0.276 E(BOND)=36.611 E(ANGL)=39.534 | | E(DIHE)=9.988 E(IMPR)=22.201 E(VDW )=40.808 E(ELEC)=62.050 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=4.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5301.929 E(kin)=5973.569 temperature=398.414 | | Etotal =-11275.498 grad(E)=31.283 E(BOND)=2041.145 E(ANGL)=1747.696 | | E(DIHE)=2252.901 E(IMPR)=256.171 E(VDW )=727.477 E(ELEC)=-18347.014 | | E(HARM)=0.000 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=34.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5278.682 E(kin)=5995.283 temperature=399.863 | | Etotal =-11273.965 grad(E)=31.023 E(BOND)=2032.314 E(ANGL)=1682.453 | | E(DIHE)=2258.850 E(IMPR)=266.163 E(VDW )=729.899 E(ELEC)=-18289.102 | | E(HARM)=0.000 E(CDIH)=8.086 E(NCS )=0.000 E(NOE )=37.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.616 E(kin)=32.772 temperature=2.186 | | Etotal =34.268 grad(E)=0.227 E(BOND)=34.298 E(ANGL)=27.682 | | E(DIHE)=11.033 E(IMPR)=6.145 E(VDW )=36.031 E(ELEC)=42.797 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5200.896 E(kin)=6013.795 temperature=401.097 | | Etotal =-11214.691 grad(E)=31.148 E(BOND)=2041.852 E(ANGL)=1700.656 | | E(DIHE)=2273.819 E(IMPR)=273.066 E(VDW )=703.169 E(ELEC)=-18254.099 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=36.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.346 E(kin)=42.273 temperature=2.819 | | Etotal =101.037 grad(E)=0.275 E(BOND)=36.485 E(ANGL)=38.250 | | E(DIHE)=14.803 E(IMPR)=19.105 E(VDW )=43.591 E(ELEC)=61.563 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=4.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5383.226 E(kin)=5995.105 temperature=399.851 | | Etotal =-11378.332 grad(E)=30.844 E(BOND)=1982.060 E(ANGL)=1700.066 | | E(DIHE)=2286.521 E(IMPR)=275.244 E(VDW )=781.526 E(ELEC)=-18454.737 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=41.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5396.663 E(kin)=6007.030 temperature=400.646 | | Etotal =-11403.693 grad(E)=30.860 E(BOND)=2014.346 E(ANGL)=1683.690 | | E(DIHE)=2268.616 E(IMPR)=266.737 E(VDW )=742.022 E(ELEC)=-18424.195 | | E(HARM)=0.000 E(CDIH)=11.261 E(NCS )=0.000 E(NOE )=33.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.102 E(kin)=40.916 temperature=2.729 | | Etotal =41.501 grad(E)=0.167 E(BOND)=20.468 E(ANGL)=31.861 | | E(DIHE)=10.982 E(IMPR)=6.031 E(VDW )=28.777 E(ELEC)=41.358 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5249.838 E(kin)=6012.104 temperature=400.985 | | Etotal =-11261.941 grad(E)=31.076 E(BOND)=2034.976 E(ANGL)=1696.414 | | E(DIHE)=2272.518 E(IMPR)=271.484 E(VDW )=712.883 E(ELEC)=-18296.623 | | E(HARM)=0.000 E(CDIH)=10.305 E(NCS )=0.000 E(NOE )=36.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.591 E(kin)=42.040 temperature=2.804 | | Etotal =121.593 grad(E)=0.282 E(BOND)=35.284 E(ANGL)=37.484 | | E(DIHE)=14.127 E(IMPR)=17.040 E(VDW )=43.763 E(ELEC)=93.247 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=5.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.01235 -0.01192 -0.05051 ang. mom. [amu A/ps] :-156171.79398 150322.64620 122136.54016 kin. ener. [Kcal/mol] : 0.85518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5497.868 E(kin)=5753.870 temperature=383.761 | | Etotal =-11251.737 grad(E)=30.685 E(BOND)=1951.853 E(ANGL)=1746.770 | | E(DIHE)=2286.521 E(IMPR)=385.341 E(VDW )=781.526 E(ELEC)=-18454.737 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=41.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6109.208 E(kin)=5577.763 temperature=372.016 | | Etotal =-11686.971 grad(E)=29.778 E(BOND)=1926.929 E(ANGL)=1617.369 | | E(DIHE)=2269.126 E(IMPR)=264.209 E(VDW )=704.400 E(ELEC)=-18512.943 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=33.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5911.125 E(kin)=5694.342 temperature=379.791 | | Etotal =-11605.466 grad(E)=30.103 E(BOND)=1940.472 E(ANGL)=1601.421 | | E(DIHE)=2280.872 E(IMPR)=283.614 E(VDW )=730.279 E(ELEC)=-18491.465 | | E(HARM)=0.000 E(CDIH)=10.768 E(NCS )=0.000 E(NOE )=38.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.161 E(kin)=63.588 temperature=4.241 | | Etotal =127.228 grad(E)=0.378 E(BOND)=40.238 E(ANGL)=45.636 | | E(DIHE)=8.777 E(IMPR)=27.583 E(VDW )=26.530 E(ELEC)=28.864 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6226.055 E(kin)=5597.057 temperature=373.303 | | Etotal =-11823.113 grad(E)=29.672 E(BOND)=1935.128 E(ANGL)=1511.176 | | E(DIHE)=2273.213 E(IMPR)=280.837 E(VDW )=800.402 E(ELEC)=-18675.216 | | E(HARM)=0.000 E(CDIH)=11.129 E(NCS )=0.000 E(NOE )=40.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6159.182 E(kin)=5636.853 temperature=375.957 | | Etotal =-11796.036 grad(E)=29.768 E(BOND)=1915.458 E(ANGL)=1574.559 | | E(DIHE)=2266.661 E(IMPR)=260.116 E(VDW )=747.746 E(ELEC)=-18608.139 | | E(HARM)=0.000 E(CDIH)=11.118 E(NCS )=0.000 E(NOE )=36.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.630 E(kin)=50.372 temperature=3.360 | | Etotal =68.334 grad(E)=0.373 E(BOND)=35.864 E(ANGL)=37.098 | | E(DIHE)=7.914 E(IMPR)=10.721 E(VDW )=19.468 E(ELEC)=40.822 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6035.153 E(kin)=5665.597 temperature=377.874 | | Etotal =-11700.751 grad(E)=29.936 E(BOND)=1927.965 E(ANGL)=1587.990 | | E(DIHE)=2273.766 E(IMPR)=271.865 E(VDW )=739.013 E(ELEC)=-18549.802 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=37.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.191 E(kin)=64.161 temperature=4.279 | | Etotal =139.669 grad(E)=0.411 E(BOND)=40.113 E(ANGL)=43.702 | | E(DIHE)=10.969 E(IMPR)=23.998 E(VDW )=24.854 E(ELEC)=68.213 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=5.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6201.624 E(kin)=5676.297 temperature=378.587 | | Etotal =-11877.921 grad(E)=29.447 E(BOND)=1860.097 E(ANGL)=1569.949 | | E(DIHE)=2251.421 E(IMPR)=250.816 E(VDW )=842.103 E(ELEC)=-18710.005 | | E(HARM)=0.000 E(CDIH)=17.736 E(NCS )=0.000 E(NOE )=39.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6210.324 E(kin)=5621.309 temperature=374.920 | | Etotal =-11831.633 grad(E)=29.710 E(BOND)=1899.916 E(ANGL)=1559.998 | | E(DIHE)=2258.592 E(IMPR)=268.619 E(VDW )=814.988 E(ELEC)=-18683.382 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=37.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.670 E(kin)=40.375 temperature=2.693 | | Etotal =43.882 grad(E)=0.191 E(BOND)=35.298 E(ANGL)=24.499 | | E(DIHE)=9.133 E(IMPR)=11.507 E(VDW )=23.547 E(ELEC)=23.150 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=7.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6093.544 E(kin)=5650.835 temperature=376.889 | | Etotal =-11744.378 grad(E)=29.860 E(BOND)=1918.615 E(ANGL)=1578.659 | | E(DIHE)=2268.708 E(IMPR)=270.783 E(VDW )=764.338 E(ELEC)=-18594.329 | | E(HARM)=0.000 E(CDIH)=11.282 E(NCS )=0.000 E(NOE )=37.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.436 E(kin)=61.022 temperature=4.070 | | Etotal =132.112 grad(E)=0.369 E(BOND)=40.778 E(ANGL)=40.588 | | E(DIHE)=12.617 E(IMPR)=20.747 E(VDW )=43.351 E(ELEC)=85.123 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=6.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6250.049 E(kin)=5628.767 temperature=375.417 | | Etotal =-11878.816 grad(E)=29.518 E(BOND)=1844.116 E(ANGL)=1595.242 | | E(DIHE)=2256.927 E(IMPR)=283.309 E(VDW )=808.665 E(ELEC)=-18713.967 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=38.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6255.501 E(kin)=5627.069 temperature=375.304 | | Etotal =-11882.570 grad(E)=29.651 E(BOND)=1911.653 E(ANGL)=1559.211 | | E(DIHE)=2262.976 E(IMPR)=270.867 E(VDW )=809.811 E(ELEC)=-18745.676 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=38.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.255 E(kin)=42.285 temperature=2.820 | | Etotal =39.343 grad(E)=0.216 E(BOND)=38.192 E(ANGL)=26.634 | | E(DIHE)=9.517 E(IMPR)=16.173 E(VDW )=13.755 E(ELEC)=25.116 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=5.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6134.033 E(kin)=5644.893 temperature=376.493 | | Etotal =-11778.926 grad(E)=29.808 E(BOND)=1916.875 E(ANGL)=1573.797 | | E(DIHE)=2267.275 E(IMPR)=270.804 E(VDW )=775.706 E(ELEC)=-18632.166 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=37.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.525 E(kin)=57.842 temperature=3.858 | | Etotal =130.605 grad(E)=0.349 E(BOND)=40.260 E(ANGL)=38.520 | | E(DIHE)=12.174 E(IMPR)=19.703 E(VDW )=42.948 E(ELEC)=99.433 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=6.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.02178 0.02047 0.05500 ang. mom. [amu A/ps] : 11211.85729 186726.20511 -55460.71501 kin. ener. [Kcal/mol] : 1.17772 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6608.967 E(kin)=5138.069 temperature=342.690 | | Etotal =-11747.036 grad(E)=29.453 E(BOND)=1816.818 E(ANGL)=1640.996 | | E(DIHE)=2256.927 E(IMPR)=396.633 E(VDW )=808.665 E(ELEC)=-18713.967 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=38.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6974.402 E(kin)=5284.055 temperature=352.426 | | Etotal =-12258.457 grad(E)=28.465 E(BOND)=1757.536 E(ANGL)=1507.940 | | E(DIHE)=2254.740 E(IMPR)=252.702 E(VDW )=758.397 E(ELEC)=-18835.689 | | E(HARM)=0.000 E(CDIH)=14.943 E(NCS )=0.000 E(NOE )=30.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6835.172 E(kin)=5294.703 temperature=353.137 | | Etotal =-12129.875 grad(E)=28.859 E(BOND)=1848.209 E(ANGL)=1512.593 | | E(DIHE)=2262.910 E(IMPR)=282.875 E(VDW )=780.284 E(ELEC)=-18860.668 | | E(HARM)=0.000 E(CDIH)=9.838 E(NCS )=0.000 E(NOE )=34.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.005 E(kin)=52.355 temperature=3.492 | | Etotal =112.467 grad(E)=0.240 E(BOND)=42.394 E(ANGL)=33.095 | | E(DIHE)=10.829 E(IMPR)=29.355 E(VDW )=19.632 E(ELEC)=52.727 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=3.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7035.461 E(kin)=5301.567 temperature=353.594 | | Etotal =-12337.029 grad(E)=28.750 E(BOND)=1832.348 E(ANGL)=1412.350 | | E(DIHE)=2281.515 E(IMPR)=249.976 E(VDW )=883.936 E(ELEC)=-19046.776 | | E(HARM)=0.000 E(CDIH)=16.703 E(NCS )=0.000 E(NOE )=32.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6968.044 E(kin)=5257.112 temperature=350.629 | | Etotal =-12225.156 grad(E)=28.695 E(BOND)=1828.877 E(ANGL)=1486.174 | | E(DIHE)=2269.112 E(IMPR)=252.407 E(VDW )=820.523 E(ELEC)=-18929.374 | | E(HARM)=0.000 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=34.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.335 E(kin)=37.633 temperature=2.510 | | Etotal =47.570 grad(E)=0.137 E(BOND)=31.777 E(ANGL)=38.028 | | E(DIHE)=11.547 E(IMPR)=8.333 E(VDW )=52.714 E(ELEC)=72.927 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=3.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6901.608 E(kin)=5275.908 temperature=351.883 | | Etotal =-12177.516 grad(E)=28.777 E(BOND)=1838.543 E(ANGL)=1499.383 | | E(DIHE)=2266.011 E(IMPR)=267.641 E(VDW )=800.403 E(ELEC)=-18895.021 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=34.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.815 E(kin)=49.314 temperature=3.289 | | Etotal =98.618 grad(E)=0.212 E(BOND)=38.691 E(ANGL)=38.015 | | E(DIHE)=11.615 E(IMPR)=26.413 E(VDW )=44.574 E(ELEC)=72.314 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7142.039 E(kin)=5262.887 temperature=351.015 | | Etotal =-12404.926 grad(E)=28.354 E(BOND)=1811.504 E(ANGL)=1449.117 | | E(DIHE)=2272.229 E(IMPR)=257.085 E(VDW )=839.446 E(ELEC)=-19079.970 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=37.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7100.004 E(kin)=5258.642 temperature=350.731 | | Etotal =-12358.646 grad(E)=28.513 E(BOND)=1823.402 E(ANGL)=1462.530 | | E(DIHE)=2265.439 E(IMPR)=247.270 E(VDW )=872.060 E(ELEC)=-19077.556 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=38.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.754 E(kin)=36.314 temperature=2.422 | | Etotal =43.646 grad(E)=0.188 E(BOND)=36.476 E(ANGL)=30.456 | | E(DIHE)=7.550 E(IMPR)=7.692 E(VDW )=12.656 E(ELEC)=31.964 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6967.740 E(kin)=5270.153 temperature=351.499 | | Etotal =-12237.892 grad(E)=28.689 E(BOND)=1833.496 E(ANGL)=1487.099 | | E(DIHE)=2265.820 E(IMPR)=260.851 E(VDW )=824.289 E(ELEC)=-18955.866 | | E(HARM)=0.000 E(CDIH)=10.766 E(NCS )=0.000 E(NOE )=35.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.822 E(kin)=46.120 temperature=3.076 | | Etotal =120.039 grad(E)=0.239 E(BOND)=38.632 E(ANGL)=39.680 | | E(DIHE)=10.441 E(IMPR)=24.022 E(VDW )=50.190 E(ELEC)=105.976 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7129.956 E(kin)=5289.879 temperature=352.815 | | Etotal =-12419.835 grad(E)=28.152 E(BOND)=1787.413 E(ANGL)=1401.204 | | E(DIHE)=2252.340 E(IMPR)=261.363 E(VDW )=808.298 E(ELEC)=-18980.322 | | E(HARM)=0.000 E(CDIH)=13.321 E(NCS )=0.000 E(NOE )=36.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7133.721 E(kin)=5246.896 temperature=349.948 | | Etotal =-12380.618 grad(E)=28.458 E(BOND)=1810.069 E(ANGL)=1463.078 | | E(DIHE)=2258.545 E(IMPR)=260.349 E(VDW )=801.080 E(ELEC)=-19019.923 | | E(HARM)=0.000 E(CDIH)=12.087 E(NCS )=0.000 E(NOE )=34.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.577 E(kin)=32.750 temperature=2.184 | | Etotal =33.619 grad(E)=0.222 E(BOND)=35.120 E(ANGL)=27.962 | | E(DIHE)=6.492 E(IMPR)=9.485 E(VDW )=17.495 E(ELEC)=38.384 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7009.235 E(kin)=5264.339 temperature=351.111 | | Etotal =-12273.574 grad(E)=28.631 E(BOND)=1827.639 E(ANGL)=1481.093 | | E(DIHE)=2264.001 E(IMPR)=260.725 E(VDW )=818.487 E(ELEC)=-18971.880 | | E(HARM)=0.000 E(CDIH)=11.096 E(NCS )=0.000 E(NOE )=35.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.048 E(kin)=44.327 temperature=2.956 | | Etotal =122.102 grad(E)=0.255 E(BOND)=39.123 E(ANGL)=38.529 | | E(DIHE)=10.110 E(IMPR)=21.338 E(VDW )=45.462 E(ELEC)=97.780 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.04322 0.00721 -0.00796 ang. mom. [amu A/ps] : 237238.44823 33592.27848 133906.58200 kin. ener. [Kcal/mol] : 0.59608 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7480.900 E(kin)=4822.421 temperature=321.637 | | Etotal =-12303.321 grad(E)=28.155 E(BOND)=1760.722 E(ANGL)=1439.863 | | E(DIHE)=2252.340 E(IMPR)=365.908 E(VDW )=808.298 E(ELEC)=-18980.322 | | E(HARM)=0.000 E(CDIH)=13.321 E(NCS )=0.000 E(NOE )=36.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7798.005 E(kin)=4958.097 temperature=330.686 | | Etotal =-12756.102 grad(E)=27.292 E(BOND)=1729.996 E(ANGL)=1342.754 | | E(DIHE)=2254.210 E(IMPR)=253.271 E(VDW )=920.693 E(ELEC)=-19294.734 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=30.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7687.413 E(kin)=4914.306 temperature=327.766 | | Etotal =-12601.719 grad(E)=27.877 E(BOND)=1764.715 E(ANGL)=1393.371 | | E(DIHE)=2259.442 E(IMPR)=257.473 E(VDW )=839.537 E(ELEC)=-19160.699 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=35.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.252 E(kin)=48.802 temperature=3.255 | | Etotal =99.771 grad(E)=0.295 E(BOND)=36.856 E(ANGL)=25.271 | | E(DIHE)=6.849 E(IMPR)=22.828 E(VDW )=41.647 E(ELEC)=90.214 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=4.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7920.499 E(kin)=4895.623 temperature=326.519 | | Etotal =-12816.122 grad(E)=27.576 E(BOND)=1743.237 E(ANGL)=1335.024 | | E(DIHE)=2254.252 E(IMPR)=258.191 E(VDW )=975.437 E(ELEC)=-19419.509 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=31.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7857.493 E(kin)=4887.177 temperature=325.956 | | Etotal =-12744.670 grad(E)=27.635 E(BOND)=1741.900 E(ANGL)=1362.527 | | E(DIHE)=2251.863 E(IMPR)=248.396 E(VDW )=959.828 E(ELEC)=-19349.673 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=30.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.658 E(kin)=32.478 temperature=2.166 | | Etotal =46.452 grad(E)=0.222 E(BOND)=33.088 E(ANGL)=21.906 | | E(DIHE)=4.213 E(IMPR)=11.822 E(VDW )=15.018 E(ELEC)=22.474 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=3.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7772.453 E(kin)=4900.742 temperature=326.861 | | Etotal =-12673.195 grad(E)=27.756 E(BOND)=1753.308 E(ANGL)=1377.949 | | E(DIHE)=2255.653 E(IMPR)=252.935 E(VDW )=899.682 E(ELEC)=-19255.186 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=32.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.989 E(kin)=43.615 temperature=2.909 | | Etotal =105.663 grad(E)=0.288 E(BOND)=36.834 E(ANGL)=28.233 | | E(DIHE)=6.833 E(IMPR)=18.736 E(VDW )=67.805 E(ELEC)=115.107 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=4.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7965.156 E(kin)=4877.817 temperature=325.332 | | Etotal =-12842.974 grad(E)=27.607 E(BOND)=1755.454 E(ANGL)=1347.828 | | E(DIHE)=2263.855 E(IMPR)=237.858 E(VDW )=868.665 E(ELEC)=-19348.453 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=25.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7932.361 E(kin)=4878.429 temperature=325.373 | | Etotal =-12810.790 grad(E)=27.515 E(BOND)=1737.564 E(ANGL)=1349.144 | | E(DIHE)=2253.756 E(IMPR)=252.155 E(VDW )=912.745 E(ELEC)=-19361.736 | | E(HARM)=0.000 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=37.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.757 E(kin)=33.710 temperature=2.248 | | Etotal =41.887 grad(E)=0.165 E(BOND)=27.795 E(ANGL)=14.722 | | E(DIHE)=5.726 E(IMPR)=7.065 E(VDW )=52.716 E(ELEC)=35.670 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=3.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7825.756 E(kin)=4893.304 temperature=326.365 | | Etotal =-12719.060 grad(E)=27.676 E(BOND)=1748.060 E(ANGL)=1368.347 | | E(DIHE)=2255.021 E(IMPR)=252.675 E(VDW )=904.037 E(ELEC)=-19290.703 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=34.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.225 E(kin)=41.924 temperature=2.796 | | Etotal =110.613 grad(E)=0.278 E(BOND)=34.887 E(ANGL)=28.072 | | E(DIHE)=6.546 E(IMPR)=15.836 E(VDW )=63.476 E(ELEC)=108.536 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=4.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8017.584 E(kin)=4825.486 temperature=321.842 | | Etotal =-12843.070 grad(E)=27.591 E(BOND)=1740.155 E(ANGL)=1359.441 | | E(DIHE)=2258.852 E(IMPR)=264.448 E(VDW )=906.259 E(ELEC)=-19414.266 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=33.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7989.921 E(kin)=4877.817 temperature=325.332 | | Etotal =-12867.738 grad(E)=27.477 E(BOND)=1730.571 E(ANGL)=1347.872 | | E(DIHE)=2265.007 E(IMPR)=248.050 E(VDW )=849.814 E(ELEC)=-19348.397 | | E(HARM)=0.000 E(CDIH)=9.764 E(NCS )=0.000 E(NOE )=29.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.752 E(kin)=21.984 temperature=1.466 | | Etotal =25.444 grad(E)=0.115 E(BOND)=26.399 E(ANGL)=15.366 | | E(DIHE)=3.297 E(IMPR)=9.602 E(VDW )=22.551 E(ELEC)=38.464 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=2.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7866.797 E(kin)=4889.432 temperature=326.107 | | Etotal =-12756.229 grad(E)=27.626 E(BOND)=1743.688 E(ANGL)=1363.229 | | E(DIHE)=2257.517 E(IMPR)=251.519 E(VDW )=890.481 E(ELEC)=-19305.126 | | E(HARM)=0.000 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=33.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.466 E(kin)=38.523 temperature=2.569 | | Etotal =116.116 grad(E)=0.262 E(BOND)=33.829 E(ANGL)=26.994 | | E(DIHE)=7.318 E(IMPR)=14.668 E(VDW )=60.830 E(ELEC)=99.141 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00832 -0.01552 -0.06910 ang. mom. [amu A/ps] :-156533.10452 -19350.63852 141952.77930 kin. ener. [Kcal/mol] : 1.52832 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8142.623 E(kin)=4580.206 temperature=305.482 | | Etotal =-12722.829 grad(E)=27.708 E(BOND)=1715.036 E(ANGL)=1401.709 | | E(DIHE)=2258.852 E(IMPR)=367.540 E(VDW )=906.259 E(ELEC)=-19414.266 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=33.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8692.181 E(kin)=4513.877 temperature=301.058 | | Etotal =-13206.057 grad(E)=26.772 E(BOND)=1676.768 E(ANGL)=1305.230 | | E(DIHE)=2255.573 E(IMPR)=240.423 E(VDW )=837.113 E(ELEC)=-19556.938 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=30.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8492.715 E(kin)=4564.172 temperature=304.413 | | Etotal =-13056.888 grad(E)=27.044 E(BOND)=1652.799 E(ANGL)=1316.733 | | E(DIHE)=2271.227 E(IMPR)=254.582 E(VDW )=828.295 E(ELEC)=-19421.306 | | E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=30.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.619 E(kin)=54.318 temperature=3.623 | | Etotal =115.264 grad(E)=0.298 E(BOND)=33.720 E(ANGL)=29.956 | | E(DIHE)=7.523 E(IMPR)=26.354 E(VDW )=26.708 E(ELEC)=70.491 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=1.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8788.475 E(kin)=4542.963 temperature=302.998 | | Etotal =-13331.438 grad(E)=26.626 E(BOND)=1657.898 E(ANGL)=1279.797 | | E(DIHE)=2264.141 E(IMPR)=219.905 E(VDW )=959.138 E(ELEC)=-19752.985 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=35.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8763.286 E(kin)=4510.760 temperature=300.851 | | Etotal =-13274.046 grad(E)=26.629 E(BOND)=1635.590 E(ANGL)=1285.509 | | E(DIHE)=2271.210 E(IMPR)=236.311 E(VDW )=925.924 E(ELEC)=-19671.704 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=35.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.084 E(kin)=34.369 temperature=2.292 | | Etotal =34.252 grad(E)=0.176 E(BOND)=38.699 E(ANGL)=15.022 | | E(DIHE)=9.682 E(IMPR)=8.228 E(VDW )=63.153 E(ELEC)=92.578 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=4.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8628.001 E(kin)=4537.466 temperature=302.632 | | Etotal =-13165.467 grad(E)=26.837 E(BOND)=1644.194 E(ANGL)=1301.121 | | E(DIHE)=2271.219 E(IMPR)=245.447 E(VDW )=877.110 E(ELEC)=-19546.505 | | E(HARM)=0.000 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=33.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.936 E(kin)=52.717 temperature=3.516 | | Etotal =137.909 grad(E)=0.321 E(BOND)=37.301 E(ANGL)=28.377 | | E(DIHE)=8.670 E(IMPR)=21.554 E(VDW )=68.801 E(ELEC)=149.815 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8769.622 E(kin)=4522.786 temperature=301.653 | | Etotal =-13292.409 grad(E)=26.732 E(BOND)=1653.545 E(ANGL)=1255.278 | | E(DIHE)=2241.956 E(IMPR)=233.003 E(VDW )=946.670 E(ELEC)=-19663.514 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=33.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8814.946 E(kin)=4495.579 temperature=299.838 | | Etotal =-13310.525 grad(E)=26.589 E(BOND)=1624.014 E(ANGL)=1287.230 | | E(DIHE)=2248.589 E(IMPR)=233.334 E(VDW )=957.595 E(ELEC)=-19699.783 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=30.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.197 E(kin)=36.352 temperature=2.425 | | Etotal =40.214 grad(E)=0.139 E(BOND)=35.543 E(ANGL)=20.186 | | E(DIHE)=10.606 E(IMPR)=9.652 E(VDW )=11.661 E(ELEC)=33.840 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=2.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8690.316 E(kin)=4523.504 temperature=301.701 | | Etotal =-13213.819 grad(E)=26.754 E(BOND)=1637.467 E(ANGL)=1296.491 | | E(DIHE)=2263.676 E(IMPR)=241.409 E(VDW )=903.938 E(ELEC)=-19597.598 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=32.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.516 E(kin)=51.799 temperature=3.455 | | Etotal =133.769 grad(E)=0.298 E(BOND)=37.936 E(ANGL)=26.749 | | E(DIHE)=14.192 E(IMPR)=19.323 E(VDW )=68.122 E(ELEC)=143.407 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=4.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8877.489 E(kin)=4521.110 temperature=301.541 | | Etotal =-13398.599 grad(E)=26.444 E(BOND)=1580.571 E(ANGL)=1268.871 | | E(DIHE)=2245.767 E(IMPR)=218.575 E(VDW )=1165.027 E(ELEC)=-19928.565 | | E(HARM)=0.000 E(CDIH)=10.191 E(NCS )=0.000 E(NOE )=40.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8806.405 E(kin)=4511.273 temperature=300.885 | | Etotal =-13317.678 grad(E)=26.555 E(BOND)=1633.394 E(ANGL)=1287.587 | | E(DIHE)=2244.414 E(IMPR)=226.988 E(VDW )=1040.442 E(ELEC)=-19794.194 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=36.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.736 E(kin)=35.882 temperature=2.393 | | Etotal =57.058 grad(E)=0.130 E(BOND)=38.285 E(ANGL)=31.133 | | E(DIHE)=6.408 E(IMPR)=12.865 E(VDW )=65.355 E(ELEC)=101.442 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8719.338 E(kin)=4520.446 temperature=301.497 | | Etotal =-13239.784 grad(E)=26.704 E(BOND)=1636.449 E(ANGL)=1294.265 | | E(DIHE)=2258.860 E(IMPR)=237.804 E(VDW )=938.064 E(ELEC)=-19646.747 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=33.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.259 E(kin)=48.603 temperature=3.242 | | Etotal =127.503 grad(E)=0.280 E(BOND)=38.065 E(ANGL)=28.175 | | E(DIHE)=15.195 E(IMPR)=18.984 E(VDW )=89.677 E(ELEC)=158.883 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=4.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : -0.04044 -0.00036 -0.01068 ang. mom. [amu A/ps] : 82339.40579 -26740.00947-141723.46666 kin. ener. [Kcal/mol] : 0.52579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9214.591 E(kin)=4102.141 temperature=273.597 | | Etotal =-13316.732 grad(E)=26.593 E(BOND)=1556.584 E(ANGL)=1308.605 | | E(DIHE)=2245.767 E(IMPR)=284.695 E(VDW )=1165.027 E(ELEC)=-19928.565 | | E(HARM)=0.000 E(CDIH)=10.191 E(NCS )=0.000 E(NOE )=40.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9620.041 E(kin)=4104.040 temperature=273.724 | | Etotal =-13724.081 grad(E)=25.597 E(BOND)=1570.294 E(ANGL)=1176.863 | | E(DIHE)=2262.490 E(IMPR)=226.706 E(VDW )=1106.523 E(ELEC)=-20099.207 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=25.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9481.720 E(kin)=4172.238 temperature=278.272 | | Etotal =-13653.957 grad(E)=25.892 E(BOND)=1564.023 E(ANGL)=1211.447 | | E(DIHE)=2250.615 E(IMPR)=224.679 E(VDW )=1091.917 E(ELEC)=-20038.046 | | E(HARM)=0.000 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.537 E(kin)=47.937 temperature=3.197 | | Etotal =111.342 grad(E)=0.379 E(BOND)=29.135 E(ANGL)=30.810 | | E(DIHE)=5.867 E(IMPR)=20.225 E(VDW )=37.321 E(ELEC)=36.414 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=3.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9724.677 E(kin)=4135.934 temperature=275.851 | | Etotal =-13860.610 grad(E)=25.044 E(BOND)=1528.921 E(ANGL)=1190.252 | | E(DIHE)=2253.321 E(IMPR)=216.207 E(VDW )=1030.151 E(ELEC)=-20114.502 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=29.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9678.315 E(kin)=4136.344 temperature=275.878 | | Etotal =-13814.659 grad(E)=25.603 E(BOND)=1538.908 E(ANGL)=1192.202 | | E(DIHE)=2255.646 E(IMPR)=221.422 E(VDW )=1081.483 E(ELEC)=-20142.519 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=31.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.660 E(kin)=37.216 temperature=2.482 | | Etotal =48.846 grad(E)=0.442 E(BOND)=24.928 E(ANGL)=25.881 | | E(DIHE)=5.373 E(IMPR)=8.136 E(VDW )=29.614 E(ELEC)=34.748 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=4.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9580.017 E(kin)=4154.291 temperature=277.075 | | Etotal =-13734.308 grad(E)=25.747 E(BOND)=1551.465 E(ANGL)=1201.824 | | E(DIHE)=2253.130 E(IMPR)=223.050 E(VDW )=1086.700 E(ELEC)=-20090.282 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=33.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.616 E(kin)=46.514 temperature=3.102 | | Etotal =117.676 grad(E)=0.436 E(BOND)=29.880 E(ANGL)=30.036 | | E(DIHE)=6.162 E(IMPR)=15.501 E(VDW )=34.090 E(ELEC)=63.209 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9753.539 E(kin)=4147.235 temperature=276.605 | | Etotal =-13900.774 grad(E)=25.242 E(BOND)=1503.721 E(ANGL)=1170.106 | | E(DIHE)=2259.918 E(IMPR)=222.797 E(VDW )=1170.976 E(ELEC)=-20270.796 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=36.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9735.210 E(kin)=4127.101 temperature=275.262 | | Etotal =-13862.312 grad(E)=25.536 E(BOND)=1535.712 E(ANGL)=1177.791 | | E(DIHE)=2265.256 E(IMPR)=220.281 E(VDW )=1110.897 E(ELEC)=-20213.342 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=33.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.857 E(kin)=31.764 temperature=2.119 | | Etotal =36.587 grad(E)=0.360 E(BOND)=17.846 E(ANGL)=25.502 | | E(DIHE)=5.972 E(IMPR)=9.032 E(VDW )=33.533 E(ELEC)=44.908 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=5.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9631.748 E(kin)=4145.228 temperature=276.471 | | Etotal =-13776.976 grad(E)=25.677 E(BOND)=1546.214 E(ANGL)=1193.813 | | E(DIHE)=2257.172 E(IMPR)=222.127 E(VDW )=1094.766 E(ELEC)=-20131.302 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=33.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.116 E(kin)=44.079 temperature=2.940 | | Etotal =115.408 grad(E)=0.424 E(BOND)=27.505 E(ANGL)=30.766 | | E(DIHE)=8.359 E(IMPR)=13.751 E(VDW )=35.773 E(ELEC)=81.860 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9769.432 E(kin)=4116.199 temperature=274.535 | | Etotal =-13885.631 grad(E)=25.679 E(BOND)=1542.747 E(ANGL)=1210.646 | | E(DIHE)=2249.460 E(IMPR)=230.697 E(VDW )=1084.363 E(ELEC)=-20241.172 | | E(HARM)=0.000 E(CDIH)=7.531 E(NCS )=0.000 E(NOE )=30.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9772.477 E(kin)=4125.887 temperature=275.181 | | Etotal =-13898.364 grad(E)=25.462 E(BOND)=1532.227 E(ANGL)=1173.484 | | E(DIHE)=2267.360 E(IMPR)=222.692 E(VDW )=1137.749 E(ELEC)=-20273.183 | | E(HARM)=0.000 E(CDIH)=8.361 E(NCS )=0.000 E(NOE )=32.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.773 E(kin)=32.395 temperature=2.161 | | Etotal =36.373 grad(E)=0.345 E(BOND)=20.758 E(ANGL)=26.156 | | E(DIHE)=6.416 E(IMPR)=8.492 E(VDW )=24.429 E(ELEC)=33.720 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9666.930 E(kin)=4140.393 temperature=276.148 | | Etotal =-13807.323 grad(E)=25.623 E(BOND)=1542.717 E(ANGL)=1188.731 | | E(DIHE)=2259.719 E(IMPR)=222.268 E(VDW )=1105.512 E(ELEC)=-20166.772 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=33.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.264 E(kin)=42.305 temperature=2.822 | | Etotal =114.380 grad(E)=0.416 E(BOND)=26.680 E(ANGL)=30.959 | | E(DIHE)=9.064 E(IMPR)=12.645 E(VDW )=38.149 E(ELEC)=95.312 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=4.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : -0.01209 -0.00385 0.03212 ang. mom. [amu A/ps] : -7079.60372-390517.87283 86672.86002 kin. ener. [Kcal/mol] : 0.35839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10007.926 E(kin)=3791.433 temperature=252.874 | | Etotal =-13799.358 grad(E)=25.933 E(BOND)=1519.381 E(ANGL)=1248.929 | | E(DIHE)=2249.460 E(IMPR)=302.054 E(VDW )=1084.363 E(ELEC)=-20241.172 | | E(HARM)=0.000 E(CDIH)=7.531 E(NCS )=0.000 E(NOE )=30.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10499.222 E(kin)=3736.754 temperature=249.227 | | Etotal =-14235.976 grad(E)=24.764 E(BOND)=1444.583 E(ANGL)=1145.908 | | E(DIHE)=2265.117 E(IMPR)=202.512 E(VDW )=1133.226 E(ELEC)=-20474.855 | | E(HARM)=0.000 E(CDIH)=11.015 E(NCS )=0.000 E(NOE )=36.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10342.277 E(kin)=3807.274 temperature=253.931 | | Etotal =-14149.552 grad(E)=24.877 E(BOND)=1478.226 E(ANGL)=1131.110 | | E(DIHE)=2266.230 E(IMPR)=220.604 E(VDW )=1081.748 E(ELEC)=-20368.337 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=32.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.048 E(kin)=44.030 temperature=2.937 | | Etotal =111.472 grad(E)=0.304 E(BOND)=34.707 E(ANGL)=30.657 | | E(DIHE)=5.613 E(IMPR)=19.312 E(VDW )=41.640 E(ELEC)=86.877 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=4.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10631.950 E(kin)=3737.408 temperature=249.271 | | Etotal =-14369.359 grad(E)=24.430 E(BOND)=1455.675 E(ANGL)=1077.308 | | E(DIHE)=2246.127 E(IMPR)=242.700 E(VDW )=1202.545 E(ELEC)=-20631.338 | | E(HARM)=0.000 E(CDIH)=8.834 E(NCS )=0.000 E(NOE )=28.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10570.253 E(kin)=3764.165 temperature=251.056 | | Etotal =-14334.418 grad(E)=24.504 E(BOND)=1462.882 E(ANGL)=1093.314 | | E(DIHE)=2260.121 E(IMPR)=214.616 E(VDW )=1184.210 E(ELEC)=-20589.248 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=31.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.463 E(kin)=21.858 temperature=1.458 | | Etotal =43.301 grad(E)=0.131 E(BOND)=22.263 E(ANGL)=21.663 | | E(DIHE)=7.394 E(IMPR)=11.434 E(VDW )=43.819 E(ELEC)=62.973 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=3.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10456.265 E(kin)=3785.720 temperature=252.493 | | Etotal =-14241.985 grad(E)=24.691 E(BOND)=1470.554 E(ANGL)=1112.212 | | E(DIHE)=2263.176 E(IMPR)=217.610 E(VDW )=1132.979 E(ELEC)=-20478.793 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=31.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.049 E(kin)=40.900 temperature=2.728 | | Etotal =125.277 grad(E)=0.299 E(BOND)=30.149 E(ANGL)=32.584 | | E(DIHE)=7.241 E(IMPR)=16.150 E(VDW )=66.720 E(ELEC)=134.004 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10661.147 E(kin)=3774.620 temperature=251.753 | | Etotal =-14435.767 grad(E)=24.433 E(BOND)=1470.060 E(ANGL)=1075.987 | | E(DIHE)=2242.957 E(IMPR)=217.133 E(VDW )=1246.487 E(ELEC)=-20729.411 | | E(HARM)=0.000 E(CDIH)=9.698 E(NCS )=0.000 E(NOE )=31.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10637.349 E(kin)=3753.074 temperature=250.316 | | Etotal =-14390.423 grad(E)=24.397 E(BOND)=1456.826 E(ANGL)=1096.000 | | E(DIHE)=2251.345 E(IMPR)=216.465 E(VDW )=1201.517 E(ELEC)=-20648.449 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=29.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.141 E(kin)=22.077 temperature=1.472 | | Etotal =25.519 grad(E)=0.178 E(BOND)=22.086 E(ANGL)=21.141 | | E(DIHE)=4.920 E(IMPR)=7.758 E(VDW )=15.067 E(ELEC)=30.635 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=2.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10516.627 E(kin)=3774.838 temperature=251.767 | | Etotal =-14291.464 grad(E)=24.593 E(BOND)=1465.978 E(ANGL)=1106.808 | | E(DIHE)=2259.232 E(IMPR)=217.228 E(VDW )=1155.825 E(ELEC)=-20535.345 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=31.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.156 E(kin)=38.917 temperature=2.596 | | Etotal =124.806 grad(E)=0.299 E(BOND)=28.469 E(ANGL)=30.252 | | E(DIHE)=8.610 E(IMPR)=13.937 E(VDW )=63.932 E(ELEC)=136.676 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10733.208 E(kin)=3773.406 temperature=251.672 | | Etotal =-14506.614 grad(E)=24.239 E(BOND)=1471.892 E(ANGL)=1105.679 | | E(DIHE)=2225.533 E(IMPR)=212.538 E(VDW )=1133.566 E(ELEC)=-20700.373 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=40.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10716.596 E(kin)=3756.775 temperature=250.563 | | Etotal =-14473.371 grad(E)=24.307 E(BOND)=1455.250 E(ANGL)=1090.691 | | E(DIHE)=2241.084 E(IMPR)=209.934 E(VDW )=1210.071 E(ELEC)=-20721.614 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=33.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.755 E(kin)=17.799 temperature=1.187 | | Etotal =17.237 grad(E)=0.144 E(BOND)=25.769 E(ANGL)=23.071 | | E(DIHE)=8.029 E(IMPR)=8.748 E(VDW )=29.197 E(ELEC)=42.303 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10566.619 E(kin)=3770.322 temperature=251.466 | | Etotal =-14336.941 grad(E)=24.521 E(BOND)=1463.296 E(ANGL)=1102.779 | | E(DIHE)=2254.695 E(IMPR)=215.405 E(VDW )=1169.387 E(ELEC)=-20581.912 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=31.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.346 E(kin)=35.725 temperature=2.383 | | Etotal =134.019 grad(E)=0.296 E(BOND)=28.203 E(ANGL)=29.465 | | E(DIHE)=11.553 E(IMPR)=13.220 E(VDW )=61.890 E(ELEC)=144.787 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=4.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.05574 -0.04086 -0.01133 ang. mom. [amu A/ps] : -54820.02845 232293.26800 22073.80517 kin. ener. [Kcal/mol] : 1.47407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10994.548 E(kin)=3434.712 temperature=229.082 | | Etotal =-14429.260 grad(E)=24.628 E(BOND)=1450.834 E(ANGL)=1142.208 | | E(DIHE)=2225.533 E(IMPR)=274.421 E(VDW )=1133.566 E(ELEC)=-20700.373 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=40.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11435.527 E(kin)=3428.542 temperature=228.671 | | Etotal =-14864.070 grad(E)=23.284 E(BOND)=1420.529 E(ANGL)=1004.369 | | E(DIHE)=2229.639 E(IMPR)=179.383 E(VDW )=1200.771 E(ELEC)=-20934.042 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=28.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11284.554 E(kin)=3427.043 temperature=228.571 | | Etotal =-14711.597 grad(E)=23.655 E(BOND)=1403.958 E(ANGL)=1011.442 | | E(DIHE)=2238.624 E(IMPR)=212.778 E(VDW )=1156.927 E(ELEC)=-20775.115 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=33.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.226 E(kin)=39.423 temperature=2.629 | | Etotal =94.641 grad(E)=0.278 E(BOND)=41.003 E(ANGL)=29.020 | | E(DIHE)=6.190 E(IMPR)=14.458 E(VDW )=24.720 E(ELEC)=75.561 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=2.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11577.162 E(kin)=3401.637 temperature=226.876 | | Etotal =-14978.799 grad(E)=22.833 E(BOND)=1399.871 E(ANGL)=959.482 | | E(DIHE)=2243.247 E(IMPR)=197.984 E(VDW )=1343.379 E(ELEC)=-21159.971 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=31.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11501.089 E(kin)=3389.865 temperature=226.091 | | Etotal =-14890.954 grad(E)=23.293 E(BOND)=1386.596 E(ANGL)=988.918 | | E(DIHE)=2242.559 E(IMPR)=197.172 E(VDW )=1267.856 E(ELEC)=-21012.442 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=32.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.669 E(kin)=22.624 temperature=1.509 | | Etotal =50.759 grad(E)=0.238 E(BOND)=38.436 E(ANGL)=14.998 | | E(DIHE)=5.132 E(IMPR)=7.708 E(VDW )=33.009 E(ELEC)=71.606 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11392.822 E(kin)=3408.454 temperature=227.331 | | Etotal =-14801.275 grad(E)=23.474 E(BOND)=1395.277 E(ANGL)=1000.180 | | E(DIHE)=2240.592 E(IMPR)=204.975 E(VDW )=1212.391 E(ELEC)=-20893.778 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=32.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.351 E(kin)=37.129 temperature=2.476 | | Etotal =117.512 grad(E)=0.316 E(BOND)=40.678 E(ANGL)=25.698 | | E(DIHE)=6.017 E(IMPR)=13.968 E(VDW )=62.663 E(ELEC)=139.640 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=2.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11577.400 E(kin)=3377.490 temperature=225.266 | | Etotal =-14954.890 grad(E)=23.144 E(BOND)=1427.812 E(ANGL)=982.945 | | E(DIHE)=2251.655 E(IMPR)=193.687 E(VDW )=1319.063 E(ELEC)=-21163.136 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=28.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11583.423 E(kin)=3373.586 temperature=225.005 | | Etotal =-14957.009 grad(E)=23.132 E(BOND)=1387.956 E(ANGL)=986.090 | | E(DIHE)=2254.538 E(IMPR)=198.796 E(VDW )=1353.283 E(ELEC)=-21176.131 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=32.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.696 E(kin)=16.324 temperature=1.089 | | Etotal =16.491 grad(E)=0.145 E(BOND)=37.101 E(ANGL)=14.709 | | E(DIHE)=5.169 E(IMPR)=10.403 E(VDW )=19.135 E(ELEC)=41.961 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=2.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11456.355 E(kin)=3396.831 temperature=226.556 | | Etotal =-14853.187 grad(E)=23.360 E(BOND)=1392.837 E(ANGL)=995.483 | | E(DIHE)=2245.241 E(IMPR)=202.915 E(VDW )=1259.355 E(ELEC)=-20987.896 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=32.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.301 E(kin)=35.750 temperature=2.384 | | Etotal =121.187 grad(E)=0.316 E(BOND)=39.672 E(ANGL)=23.590 | | E(DIHE)=8.733 E(IMPR)=13.215 E(VDW )=84.564 E(ELEC)=176.926 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11607.403 E(kin)=3366.690 temperature=224.545 | | Etotal =-14974.092 grad(E)=23.073 E(BOND)=1407.550 E(ANGL)=1001.282 | | E(DIHE)=2239.523 E(IMPR)=188.743 E(VDW )=1277.883 E(ELEC)=-21126.355 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=32.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11617.465 E(kin)=3376.926 temperature=225.228 | | Etotal =-14994.391 grad(E)=23.060 E(BOND)=1375.997 E(ANGL)=984.114 | | E(DIHE)=2243.364 E(IMPR)=187.846 E(VDW )=1285.546 E(ELEC)=-21109.272 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=30.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.587 E(kin)=20.425 temperature=1.362 | | Etotal =25.210 grad(E)=0.154 E(BOND)=30.912 E(ANGL)=15.925 | | E(DIHE)=6.993 E(IMPR)=6.932 E(VDW )=20.088 E(ELEC)=35.308 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11496.633 E(kin)=3391.855 temperature=226.224 | | Etotal =-14888.488 grad(E)=23.285 E(BOND)=1388.627 E(ANGL)=992.641 | | E(DIHE)=2244.771 E(IMPR)=199.148 E(VDW )=1265.903 E(ELEC)=-21018.240 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=32.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.039 E(kin)=33.721 temperature=2.249 | | Etotal =122.115 grad(E)=0.312 E(BOND)=38.373 E(ANGL)=22.472 | | E(DIHE)=8.372 E(IMPR)=13.622 E(VDW )=74.785 E(ELEC)=162.945 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=2.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.02612 -0.00413 -0.01845 ang. mom. [amu A/ps] : 76036.87724 77330.34609 -42995.50674 kin. ener. [Kcal/mol] : 0.31239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11953.000 E(kin)=2991.666 temperature=199.533 | | Etotal =-14944.666 grad(E)=23.163 E(BOND)=1388.510 E(ANGL)=1034.073 | | E(DIHE)=2239.523 E(IMPR)=204.418 E(VDW )=1277.883 E(ELEC)=-21126.355 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=32.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12368.830 E(kin)=3041.810 temperature=202.877 | | Etotal =-15410.640 grad(E)=21.656 E(BOND)=1326.219 E(ANGL)=907.389 | | E(DIHE)=2252.649 E(IMPR)=171.094 E(VDW )=1354.632 E(ELEC)=-21462.053 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=35.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12197.750 E(kin)=3049.873 temperature=203.415 | | Etotal =-15247.623 grad(E)=22.438 E(BOND)=1314.636 E(ANGL)=935.631 | | E(DIHE)=2251.753 E(IMPR)=176.986 E(VDW )=1271.535 E(ELEC)=-21236.477 | | E(HARM)=0.000 E(CDIH)=7.088 E(NCS )=0.000 E(NOE )=31.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.590 E(kin)=29.527 temperature=1.969 | | Etotal =116.964 grad(E)=0.337 E(BOND)=39.270 E(ANGL)=23.414 | | E(DIHE)=4.734 E(IMPR)=8.418 E(VDW )=31.577 E(ELEC)=114.671 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=2.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12434.777 E(kin)=2980.421 temperature=198.783 | | Etotal =-15415.198 grad(E)=22.037 E(BOND)=1355.160 E(ANGL)=909.509 | | E(DIHE)=2244.722 E(IMPR)=168.791 E(VDW )=1358.962 E(ELEC)=-21491.505 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=33.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12418.840 E(kin)=3005.767 temperature=200.473 | | Etotal =-15424.608 grad(E)=22.043 E(BOND)=1301.316 E(ANGL)=911.745 | | E(DIHE)=2251.853 E(IMPR)=178.383 E(VDW )=1381.638 E(ELEC)=-21491.415 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=36.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.067 E(kin)=24.404 temperature=1.628 | | Etotal =26.562 grad(E)=0.201 E(BOND)=32.505 E(ANGL)=15.142 | | E(DIHE)=3.935 E(IMPR)=5.468 E(VDW )=20.436 E(ELEC)=32.627 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12308.295 E(kin)=3027.820 temperature=201.944 | | Etotal =-15336.115 grad(E)=22.240 E(BOND)=1307.976 E(ANGL)=923.688 | | E(DIHE)=2251.803 E(IMPR)=177.685 E(VDW )=1326.586 E(ELEC)=-21363.946 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=33.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.333 E(kin)=34.929 temperature=2.330 | | Etotal =122.572 grad(E)=0.341 E(BOND)=36.656 E(ANGL)=23.052 | | E(DIHE)=4.353 E(IMPR)=7.132 E(VDW )=61.139 E(ELEC)=152.825 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=3.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12469.088 E(kin)=3009.253 temperature=200.706 | | Etotal =-15478.341 grad(E)=21.931 E(BOND)=1326.308 E(ANGL)=866.768 | | E(DIHE)=2253.946 E(IMPR)=179.625 E(VDW )=1374.099 E(ELEC)=-21517.742 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=31.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12455.501 E(kin)=3003.789 temperature=200.341 | | Etotal =-15459.290 grad(E)=21.976 E(BOND)=1295.485 E(ANGL)=901.075 | | E(DIHE)=2249.804 E(IMPR)=176.718 E(VDW )=1354.723 E(ELEC)=-21475.935 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=32.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.772 E(kin)=18.085 temperature=1.206 | | Etotal =19.600 grad(E)=0.156 E(BOND)=38.306 E(ANGL)=15.954 | | E(DIHE)=3.786 E(IMPR)=6.318 E(VDW )=18.185 E(ELEC)=34.634 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=2.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12357.364 E(kin)=3019.810 temperature=201.410 | | Etotal =-15377.174 grad(E)=22.152 E(BOND)=1303.812 E(ANGL)=916.150 | | E(DIHE)=2251.136 E(IMPR)=177.362 E(VDW )=1335.965 E(ELEC)=-21401.275 | | E(HARM)=0.000 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=33.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.662 E(kin)=32.414 temperature=2.162 | | Etotal =116.256 grad(E)=0.318 E(BOND)=37.677 E(ANGL)=23.510 | | E(DIHE)=4.278 E(IMPR)=6.887 E(VDW )=52.708 E(ELEC)=136.956 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=3.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12501.881 E(kin)=3020.844 temperature=201.479 | | Etotal =-15522.724 grad(E)=21.712 E(BOND)=1298.827 E(ANGL)=885.736 | | E(DIHE)=2237.178 E(IMPR)=172.247 E(VDW )=1382.931 E(ELEC)=-21547.101 | | E(HARM)=0.000 E(CDIH)=7.889 E(NCS )=0.000 E(NOE )=39.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12486.218 E(kin)=3002.664 temperature=200.266 | | Etotal =-15488.882 grad(E)=21.933 E(BOND)=1293.117 E(ANGL)=900.705 | | E(DIHE)=2246.723 E(IMPR)=175.546 E(VDW )=1380.000 E(ELEC)=-21526.352 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=35.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.837 E(kin)=19.001 temperature=1.267 | | Etotal =19.676 grad(E)=0.118 E(BOND)=31.813 E(ANGL)=13.321 | | E(DIHE)=5.922 E(IMPR)=8.839 E(VDW )=16.851 E(ELEC)=33.327 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=2.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12389.577 E(kin)=3015.523 temperature=201.124 | | Etotal =-15405.101 grad(E)=22.098 E(BOND)=1301.138 E(ANGL)=912.289 | | E(DIHE)=2250.033 E(IMPR)=176.908 E(VDW )=1346.974 E(ELEC)=-21432.544 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=33.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.721 E(kin)=30.552 temperature=2.038 | | Etotal =112.130 grad(E)=0.297 E(BOND)=36.594 E(ANGL)=22.442 | | E(DIHE)=5.113 E(IMPR)=7.464 E(VDW )=50.182 E(ELEC)=131.449 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.01825 0.02348 0.02602 ang. mom. [amu A/ps] : 9330.04491 42168.98316 26954.66111 kin. ener. [Kcal/mol] : 0.46927 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12847.356 E(kin)=2653.360 temperature=176.969 | | Etotal =-15500.716 grad(E)=21.780 E(BOND)=1281.752 E(ANGL)=917.751 | | E(DIHE)=2237.178 E(IMPR)=179.314 E(VDW )=1382.931 E(ELEC)=-21547.101 | | E(HARM)=0.000 E(CDIH)=7.889 E(NCS )=0.000 E(NOE )=39.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13231.225 E(kin)=2643.274 temperature=176.296 | | Etotal =-15874.499 grad(E)=20.707 E(BOND)=1212.477 E(ANGL)=808.322 | | E(DIHE)=2242.272 E(IMPR)=173.056 E(VDW )=1459.316 E(ELEC)=-21807.497 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=30.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13094.265 E(kin)=2670.358 temperature=178.103 | | Etotal =-15764.623 grad(E)=20.940 E(BOND)=1221.621 E(ANGL)=846.574 | | E(DIHE)=2244.177 E(IMPR)=164.762 E(VDW )=1378.347 E(ELEC)=-21656.282 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=30.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.667 E(kin)=28.614 temperature=1.908 | | Etotal =93.807 grad(E)=0.244 E(BOND)=26.029 E(ANGL)=27.346 | | E(DIHE)=2.154 E(IMPR)=8.304 E(VDW )=30.537 E(ELEC)=77.311 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=3.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13320.824 E(kin)=2630.237 temperature=175.427 | | Etotal =-15951.061 grad(E)=20.392 E(BOND)=1239.092 E(ANGL)=818.353 | | E(DIHE)=2235.079 E(IMPR)=153.934 E(VDW )=1453.875 E(ELEC)=-21890.712 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=34.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13305.423 E(kin)=2634.318 temperature=175.699 | | Etotal =-15939.741 grad(E)=20.551 E(BOND)=1209.434 E(ANGL)=804.637 | | E(DIHE)=2247.504 E(IMPR)=162.691 E(VDW )=1465.534 E(ELEC)=-21866.435 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=31.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.159 E(kin)=19.987 temperature=1.333 | | Etotal =22.671 grad(E)=0.164 E(BOND)=27.325 E(ANGL)=13.398 | | E(DIHE)=5.115 E(IMPR)=6.115 E(VDW )=21.300 E(ELEC)=30.350 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=2.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13199.844 E(kin)=2652.338 temperature=176.901 | | Etotal =-15852.182 grad(E)=20.746 E(BOND)=1215.528 E(ANGL)=825.605 | | E(DIHE)=2245.841 E(IMPR)=163.726 E(VDW )=1421.940 E(ELEC)=-21761.358 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=31.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.029 E(kin)=30.559 temperature=2.038 | | Etotal =111.011 grad(E)=0.285 E(BOND)=27.372 E(ANGL)=30.055 | | E(DIHE)=4.262 E(IMPR)=7.366 E(VDW )=50.927 E(ELEC)=120.375 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=3.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13347.748 E(kin)=2645.754 temperature=176.462 | | Etotal =-15993.502 grad(E)=20.352 E(BOND)=1228.548 E(ANGL)=791.082 | | E(DIHE)=2244.163 E(IMPR)=164.491 E(VDW )=1507.527 E(ELEC)=-21967.730 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=32.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13336.084 E(kin)=2627.543 temperature=175.247 | | Etotal =-15963.627 grad(E)=20.500 E(BOND)=1206.461 E(ANGL)=802.886 | | E(DIHE)=2245.617 E(IMPR)=162.719 E(VDW )=1489.642 E(ELEC)=-21911.850 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=34.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.530 E(kin)=13.208 temperature=0.881 | | Etotal =16.365 grad(E)=0.101 E(BOND)=24.412 E(ANGL)=14.653 | | E(DIHE)=3.506 E(IMPR)=6.678 E(VDW )=19.006 E(ELEC)=31.836 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13245.257 E(kin)=2644.073 temperature=176.350 | | Etotal =-15889.330 grad(E)=20.664 E(BOND)=1212.505 E(ANGL)=818.032 | | E(DIHE)=2245.766 E(IMPR)=163.391 E(VDW )=1444.508 E(ELEC)=-21811.522 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=32.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.767 E(kin)=28.589 temperature=1.907 | | Etotal =105.190 grad(E)=0.266 E(BOND)=26.766 E(ANGL)=28.080 | | E(DIHE)=4.027 E(IMPR)=7.159 E(VDW )=53.554 E(ELEC)=122.600 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=3.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13373.767 E(kin)=2625.447 temperature=175.107 | | Etotal =-15999.214 grad(E)=20.422 E(BOND)=1227.920 E(ANGL)=828.994 | | E(DIHE)=2245.446 E(IMPR)=156.639 E(VDW )=1432.832 E(ELEC)=-21926.093 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=30.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13356.224 E(kin)=2626.846 temperature=175.201 | | Etotal =-15983.069 grad(E)=20.457 E(BOND)=1196.263 E(ANGL)=810.342 | | E(DIHE)=2247.990 E(IMPR)=158.270 E(VDW )=1470.562 E(ELEC)=-21900.097 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=28.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.923 E(kin)=12.299 temperature=0.820 | | Etotal =16.695 grad(E)=0.147 E(BOND)=23.744 E(ANGL)=18.158 | | E(DIHE)=4.369 E(IMPR)=5.877 E(VDW )=23.998 E(ELEC)=23.550 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=3.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13272.999 E(kin)=2639.766 temperature=176.062 | | Etotal =-15912.765 grad(E)=20.612 E(BOND)=1208.445 E(ANGL)=816.110 | | E(DIHE)=2246.322 E(IMPR)=162.110 E(VDW )=1451.021 E(ELEC)=-21833.666 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=31.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.734 E(kin)=26.580 temperature=1.773 | | Etotal =100.080 grad(E)=0.258 E(BOND)=26.976 E(ANGL)=26.170 | | E(DIHE)=4.227 E(IMPR)=7.211 E(VDW )=49.216 E(ELEC)=113.502 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=4.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : -0.02785 0.02170 -0.01764 ang. mom. [amu A/ps] : 80882.31260 80430.22910 59921.06730 kin. ener. [Kcal/mol] : 0.46814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13741.909 E(kin)=2229.614 temperature=148.707 | | Etotal =-15971.522 grad(E)=20.545 E(BOND)=1219.762 E(ANGL)=859.186 | | E(DIHE)=2245.446 E(IMPR)=162.298 E(VDW )=1432.832 E(ELEC)=-21926.093 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=30.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14123.375 E(kin)=2255.023 temperature=150.401 | | Etotal =-16378.398 grad(E)=19.377 E(BOND)=1178.541 E(ANGL)=721.943 | | E(DIHE)=2245.942 E(IMPR)=156.496 E(VDW )=1473.765 E(ELEC)=-22191.395 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=30.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13971.343 E(kin)=2296.216 temperature=153.149 | | Etotal =-16267.559 grad(E)=19.453 E(BOND)=1143.961 E(ANGL)=744.723 | | E(DIHE)=2245.416 E(IMPR)=156.009 E(VDW )=1412.147 E(ELEC)=-22005.451 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=28.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.324 E(kin)=31.021 temperature=2.069 | | Etotal =108.061 grad(E)=0.436 E(BOND)=27.567 E(ANGL)=32.900 | | E(DIHE)=4.096 E(IMPR)=6.191 E(VDW )=20.935 E(ELEC)=88.590 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=2.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14198.086 E(kin)=2270.565 temperature=151.438 | | Etotal =-16468.651 grad(E)=18.704 E(BOND)=1156.327 E(ANGL)=707.732 | | E(DIHE)=2232.764 E(IMPR)=152.405 E(VDW )=1526.878 E(ELEC)=-22279.868 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=30.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14173.829 E(kin)=2257.956 temperature=150.597 | | Etotal =-16431.785 grad(E)=19.022 E(BOND)=1123.804 E(ANGL)=715.799 | | E(DIHE)=2241.609 E(IMPR)=149.407 E(VDW )=1524.768 E(ELEC)=-22222.462 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=30.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.466 E(kin)=20.703 temperature=1.381 | | Etotal =30.876 grad(E)=0.307 E(BOND)=27.423 E(ANGL)=18.375 | | E(DIHE)=4.971 E(IMPR)=6.590 E(VDW )=18.291 E(ELEC)=47.273 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14072.586 E(kin)=2277.086 temperature=151.873 | | Etotal =-16349.672 grad(E)=19.238 E(BOND)=1133.883 E(ANGL)=730.261 | | E(DIHE)=2243.513 E(IMPR)=152.708 E(VDW )=1468.457 E(ELEC)=-22113.957 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=29.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.016 E(kin)=32.579 temperature=2.173 | | Etotal =114.271 grad(E)=0.434 E(BOND)=29.284 E(ANGL)=30.318 | | E(DIHE)=4.936 E(IMPR)=7.196 E(VDW )=59.643 E(ELEC)=129.673 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=2.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14219.722 E(kin)=2234.932 temperature=149.061 | | Etotal =-16454.653 grad(E)=18.807 E(BOND)=1110.907 E(ANGL)=721.381 | | E(DIHE)=2231.509 E(IMPR)=153.912 E(VDW )=1494.739 E(ELEC)=-22196.935 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=25.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14231.808 E(kin)=2250.868 temperature=150.124 | | Etotal =-16482.676 grad(E)=18.904 E(BOND)=1122.157 E(ANGL)=709.137 | | E(DIHE)=2230.006 E(IMPR)=148.704 E(VDW )=1530.378 E(ELEC)=-22257.004 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=28.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.261 E(kin)=23.802 temperature=1.587 | | Etotal =26.224 grad(E)=0.353 E(BOND)=26.895 E(ANGL)=17.124 | | E(DIHE)=3.966 E(IMPR)=7.352 E(VDW )=23.535 E(ELEC)=33.978 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=3.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14125.660 E(kin)=2268.347 temperature=151.290 | | Etotal =-16394.007 grad(E)=19.127 E(BOND)=1129.974 E(ANGL)=723.220 | | E(DIHE)=2239.010 E(IMPR)=151.373 E(VDW )=1489.098 E(ELEC)=-22161.639 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=29.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.947 E(kin)=32.391 temperature=2.160 | | Etotal =113.426 grad(E)=0.438 E(BOND)=29.041 E(ANGL)=28.455 | | E(DIHE)=7.876 E(IMPR)=7.490 E(VDW )=58.380 E(ELEC)=127.051 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=2.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14200.731 E(kin)=2216.620 temperature=147.840 | | Etotal =-16417.351 grad(E)=19.123 E(BOND)=1123.474 E(ANGL)=745.823 | | E(DIHE)=2232.636 E(IMPR)=161.797 E(VDW )=1563.585 E(ELEC)=-22280.288 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=31.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14212.395 E(kin)=2246.614 temperature=149.841 | | Etotal =-16459.008 grad(E)=18.922 E(BOND)=1120.663 E(ANGL)=725.651 | | E(DIHE)=2235.199 E(IMPR)=151.534 E(VDW )=1510.900 E(ELEC)=-22237.249 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=30.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.484 E(kin)=15.393 temperature=1.027 | | Etotal =16.678 grad(E)=0.155 E(BOND)=23.751 E(ANGL)=14.771 | | E(DIHE)=2.643 E(IMPR)=7.003 E(VDW )=29.517 E(ELEC)=40.964 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14147.344 E(kin)=2262.914 temperature=150.928 | | Etotal =-16410.257 grad(E)=19.075 E(BOND)=1127.646 E(ANGL)=723.828 | | E(DIHE)=2238.057 E(IMPR)=151.413 E(VDW )=1494.548 E(ELEC)=-22180.542 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=29.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.150 E(kin)=30.573 temperature=2.039 | | Etotal =102.523 grad(E)=0.397 E(BOND)=28.104 E(ANGL)=25.747 | | E(DIHE)=7.141 E(IMPR)=7.371 E(VDW )=53.508 E(ELEC)=116.610 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=3.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : -0.01565 0.00996 0.01630 ang. mom. [amu A/ps] : 121019.79809 -95355.99458 93112.55011 kin. ener. [Kcal/mol] : 0.18335 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14526.140 E(kin)=1858.383 temperature=123.947 | | Etotal =-16384.523 grad(E)=19.309 E(BOND)=1123.474 E(ANGL)=773.610 | | E(DIHE)=2232.636 E(IMPR)=166.837 E(VDW )=1563.585 E(ELEC)=-22280.288 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=31.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14970.714 E(kin)=1880.681 temperature=125.434 | | Etotal =-16851.395 grad(E)=17.579 E(BOND)=1048.366 E(ANGL)=660.632 | | E(DIHE)=2226.599 E(IMPR)=145.684 E(VDW )=1498.277 E(ELEC)=-22460.896 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14798.274 E(kin)=1928.639 temperature=128.633 | | Etotal =-16726.914 grad(E)=17.768 E(BOND)=1060.840 E(ANGL)=672.937 | | E(DIHE)=2232.092 E(IMPR)=145.252 E(VDW )=1487.853 E(ELEC)=-22363.059 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=32.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.803 E(kin)=32.317 temperature=2.155 | | Etotal =122.335 grad(E)=0.472 E(BOND)=22.550 E(ANGL)=27.408 | | E(DIHE)=4.268 E(IMPR)=6.027 E(VDW )=26.493 E(ELEC)=67.369 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=2.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15018.064 E(kin)=1865.757 temperature=124.439 | | Etotal =-16883.821 grad(E)=17.163 E(BOND)=1064.718 E(ANGL)=642.710 | | E(DIHE)=2231.375 E(IMPR)=143.637 E(VDW )=1665.050 E(ELEC)=-22669.143 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=34.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15021.420 E(kin)=1878.922 temperature=125.317 | | Etotal =-16900.342 grad(E)=17.291 E(BOND)=1039.946 E(ANGL)=640.926 | | E(DIHE)=2228.341 E(IMPR)=133.323 E(VDW )=1614.104 E(ELEC)=-22592.919 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=30.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.116 E(kin)=20.878 temperature=1.393 | | Etotal =22.532 grad(E)=0.288 E(BOND)=15.724 E(ANGL)=15.439 | | E(DIHE)=3.443 E(IMPR)=6.996 E(VDW )=74.994 E(ELEC)=80.236 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=2.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14909.847 E(kin)=1903.781 temperature=126.975 | | Etotal =-16813.628 grad(E)=17.530 E(BOND)=1050.393 E(ANGL)=656.932 | | E(DIHE)=2230.217 E(IMPR)=139.288 E(VDW )=1550.978 E(ELEC)=-22477.989 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=31.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.147 E(kin)=36.852 temperature=2.458 | | Etotal =123.516 grad(E)=0.458 E(BOND)=22.068 E(ANGL)=27.404 | | E(DIHE)=4.308 E(IMPR)=8.844 E(VDW )=84.545 E(ELEC)=136.737 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=2.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15083.448 E(kin)=1885.502 temperature=125.756 | | Etotal =-16968.949 grad(E)=17.221 E(BOND)=1053.232 E(ANGL)=614.734 | | E(DIHE)=2239.237 E(IMPR)=133.548 E(VDW )=1605.402 E(ELEC)=-22650.501 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=30.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15053.871 E(kin)=1883.128 temperature=125.597 | | Etotal =-16936.998 grad(E)=17.230 E(BOND)=1036.862 E(ANGL)=632.515 | | E(DIHE)=2231.877 E(IMPR)=132.652 E(VDW )=1627.634 E(ELEC)=-22634.131 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=32.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.387 E(kin)=15.999 temperature=1.067 | | Etotal =29.903 grad(E)=0.233 E(BOND)=15.199 E(ANGL)=14.923 | | E(DIHE)=3.985 E(IMPR)=5.699 E(VDW )=11.997 E(ELEC)=23.109 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=1.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14957.855 E(kin)=1896.896 temperature=126.516 | | Etotal =-16854.751 grad(E)=17.430 E(BOND)=1045.882 E(ANGL)=648.793 | | E(DIHE)=2230.770 E(IMPR)=137.076 E(VDW )=1576.530 E(ELEC)=-22530.036 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=31.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.028 E(kin)=32.947 temperature=2.197 | | Etotal =117.691 grad(E)=0.422 E(BOND)=21.032 E(ANGL)=26.596 | | E(DIHE)=4.275 E(IMPR)=8.529 E(VDW )=78.224 E(ELEC)=134.390 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=2.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15020.502 E(kin)=1873.496 temperature=124.955 | | Etotal =-16893.998 grad(E)=17.598 E(BOND)=1045.838 E(ANGL)=648.473 | | E(DIHE)=2232.402 E(IMPR)=147.532 E(VDW )=1532.724 E(ELEC)=-22531.034 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=26.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15052.764 E(kin)=1866.754 temperature=124.505 | | Etotal =-16919.518 grad(E)=17.255 E(BOND)=1029.863 E(ANGL)=642.427 | | E(DIHE)=2234.735 E(IMPR)=136.985 E(VDW )=1567.415 E(ELEC)=-22565.544 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=29.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.982 E(kin)=14.773 temperature=0.985 | | Etotal =29.362 grad(E)=0.191 E(BOND)=17.977 E(ANGL)=18.373 | | E(DIHE)=2.700 E(IMPR)=6.154 E(VDW )=25.838 E(ELEC)=37.474 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14981.582 E(kin)=1889.361 temperature=126.013 | | Etotal =-16870.943 grad(E)=17.386 E(BOND)=1041.878 E(ANGL)=647.201 | | E(DIHE)=2231.761 E(IMPR)=137.053 E(VDW )=1574.251 E(ELEC)=-22538.913 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=31.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.567 E(kin)=32.234 temperature=2.150 | | Etotal =106.726 grad(E)=0.385 E(BOND)=21.463 E(ANGL)=24.950 | | E(DIHE)=4.299 E(IMPR)=8.002 E(VDW )=69.078 E(ELEC)=118.882 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=2.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : -0.00786 -0.00920 0.00261 ang. mom. [amu A/ps] : -70537.04223 -34461.84354 16431.47523 kin. ener. [Kcal/mol] : 0.04603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15381.277 E(kin)=1490.153 temperature=99.388 | | Etotal =-16871.430 grad(E)=17.710 E(BOND)=1045.838 E(ANGL)=671.041 | | E(DIHE)=2232.402 E(IMPR)=147.532 E(VDW )=1532.724 E(ELEC)=-22531.034 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=26.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15784.218 E(kin)=1537.921 temperature=102.574 | | Etotal =-17322.139 grad(E)=15.800 E(BOND)=963.380 E(ANGL)=554.948 | | E(DIHE)=2233.469 E(IMPR)=126.830 E(VDW )=1598.610 E(ELEC)=-22834.101 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=31.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15624.981 E(kin)=1548.993 temperature=103.312 | | Etotal =-17173.974 grad(E)=16.412 E(BOND)=977.840 E(ANGL)=592.245 | | E(DIHE)=2235.320 E(IMPR)=128.015 E(VDW )=1537.962 E(ELEC)=-22680.086 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=30.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.833 E(kin)=26.010 temperature=1.735 | | Etotal =113.748 grad(E)=0.366 E(BOND)=17.903 E(ANGL)=26.314 | | E(DIHE)=2.484 E(IMPR)=8.518 E(VDW )=34.120 E(ELEC)=101.596 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=2.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15876.220 E(kin)=1511.046 temperature=100.781 | | Etotal =-17387.266 grad(E)=15.581 E(BOND)=970.198 E(ANGL)=549.399 | | E(DIHE)=2230.682 E(IMPR)=119.693 E(VDW )=1697.286 E(ELEC)=-22996.948 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=39.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15844.988 E(kin)=1509.870 temperature=100.703 | | Etotal =-17354.858 grad(E)=15.841 E(BOND)=963.141 E(ANGL)=550.640 | | E(DIHE)=2229.964 E(IMPR)=120.030 E(VDW )=1661.654 E(ELEC)=-22916.854 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=33.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.190 E(kin)=10.841 temperature=0.723 | | Etotal =21.537 grad(E)=0.162 E(BOND)=12.512 E(ANGL)=9.135 | | E(DIHE)=2.328 E(IMPR)=2.763 E(VDW )=26.188 E(ELEC)=44.299 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=2.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15734.985 E(kin)=1529.431 temperature=102.007 | | Etotal =-17264.416 grad(E)=16.126 E(BOND)=970.490 E(ANGL)=571.443 | | E(DIHE)=2232.642 E(IMPR)=124.023 E(VDW )=1599.808 E(ELEC)=-22798.470 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=31.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.382 E(kin)=27.923 temperature=1.862 | | Etotal =121.988 grad(E)=0.402 E(BOND)=17.104 E(ANGL)=28.648 | | E(DIHE)=3.601 E(IMPR)=7.486 E(VDW )=68.920 E(ELEC)=141.975 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15876.862 E(kin)=1491.134 temperature=99.453 | | Etotal =-17367.996 grad(E)=15.826 E(BOND)=975.568 E(ANGL)=558.826 | | E(DIHE)=2223.581 E(IMPR)=120.215 E(VDW )=1658.179 E(ELEC)=-22941.681 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=32.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15878.647 E(kin)=1499.263 temperature=99.995 | | Etotal =-17377.910 grad(E)=15.754 E(BOND)=959.758 E(ANGL)=559.662 | | E(DIHE)=2226.989 E(IMPR)=116.927 E(VDW )=1697.986 E(ELEC)=-22974.045 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=30.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.782 E(kin)=11.478 temperature=0.766 | | Etotal =12.718 grad(E)=0.151 E(BOND)=12.273 E(ANGL)=10.916 | | E(DIHE)=3.055 E(IMPR)=5.855 E(VDW )=28.537 E(ELEC)=31.260 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=2.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15782.872 E(kin)=1519.375 temperature=101.337 | | Etotal =-17302.247 grad(E)=16.002 E(BOND)=966.913 E(ANGL)=567.516 | | E(DIHE)=2230.758 E(IMPR)=121.657 E(VDW )=1632.534 E(ELEC)=-22856.995 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=31.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.012 E(kin)=27.676 temperature=1.846 | | Etotal =113.300 grad(E)=0.382 E(BOND)=16.457 E(ANGL)=24.853 | | E(DIHE)=4.343 E(IMPR)=7.744 E(VDW )=74.700 E(ELEC)=143.576 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=2.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15838.262 E(kin)=1489.138 temperature=99.320 | | Etotal =-17327.400 grad(E)=15.937 E(BOND)=962.742 E(ANGL)=580.229 | | E(DIHE)=2218.972 E(IMPR)=128.640 E(VDW )=1663.280 E(ELEC)=-22911.365 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=24.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15863.370 E(kin)=1494.569 temperature=99.682 | | Etotal =-17357.939 grad(E)=15.786 E(BOND)=959.709 E(ANGL)=564.839 | | E(DIHE)=2225.330 E(IMPR)=121.063 E(VDW )=1656.541 E(ELEC)=-22921.031 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=31.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.966 E(kin)=10.228 temperature=0.682 | | Etotal =14.707 grad(E)=0.136 E(BOND)=12.339 E(ANGL)=9.215 | | E(DIHE)=3.020 E(IMPR)=5.698 E(VDW )=11.572 E(ELEC)=17.763 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=2.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15802.997 E(kin)=1513.173 temperature=100.923 | | Etotal =-17316.170 grad(E)=15.948 E(BOND)=965.112 E(ANGL)=566.847 | | E(DIHE)=2229.401 E(IMPR)=121.509 E(VDW )=1638.536 E(ELEC)=-22873.004 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=31.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.904 E(kin)=26.758 temperature=1.785 | | Etotal =101.308 grad(E)=0.351 E(BOND)=15.840 E(ANGL)=22.042 | | E(DIHE)=4.685 E(IMPR)=7.291 E(VDW )=65.777 E(ELEC)=127.704 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=2.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.01394 0.02200 0.00077 ang. mom. [amu A/ps] : -48887.40017 17811.35183 -34569.44221 kin. ener. [Kcal/mol] : 0.20411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16170.056 E(kin)=1157.344 temperature=77.190 | | Etotal =-17327.400 grad(E)=15.937 E(BOND)=962.742 E(ANGL)=580.229 | | E(DIHE)=2218.972 E(IMPR)=128.640 E(VDW )=1663.280 E(ELEC)=-22911.365 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=24.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16636.119 E(kin)=1140.818 temperature=76.088 | | Etotal =-17776.938 grad(E)=13.813 E(BOND)=892.597 E(ANGL)=472.298 | | E(DIHE)=2226.286 E(IMPR)=110.330 E(VDW )=1728.282 E(ELEC)=-23242.956 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=32.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16466.265 E(kin)=1180.817 temperature=78.756 | | Etotal =-17647.082 grad(E)=14.330 E(BOND)=894.532 E(ANGL)=503.624 | | E(DIHE)=2224.288 E(IMPR)=109.858 E(VDW )=1671.261 E(ELEC)=-23082.661 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=28.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.432 E(kin)=31.712 temperature=2.115 | | Etotal =121.060 grad(E)=0.508 E(BOND)=19.041 E(ANGL)=23.454 | | E(DIHE)=2.268 E(IMPR)=4.401 E(VDW )=25.910 E(ELEC)=106.730 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16706.045 E(kin)=1123.192 temperature=74.913 | | Etotal =-17829.237 grad(E)=13.548 E(BOND)=895.609 E(ANGL)=468.875 | | E(DIHE)=2230.561 E(IMPR)=104.938 E(VDW )=1767.973 E(ELEC)=-23330.939 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=30.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16671.687 E(kin)=1132.485 temperature=75.532 | | Etotal =-17804.173 grad(E)=13.732 E(BOND)=872.979 E(ANGL)=479.399 | | E(DIHE)=2228.301 E(IMPR)=105.209 E(VDW )=1751.981 E(ELEC)=-23275.111 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=29.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.775 E(kin)=10.664 temperature=0.711 | | Etotal =22.052 grad(E)=0.168 E(BOND)=11.004 E(ANGL)=8.377 | | E(DIHE)=2.254 E(IMPR)=2.447 E(VDW )=15.384 E(ELEC)=32.076 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=2.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16568.976 E(kin)=1156.651 temperature=77.144 | | Etotal =-17725.628 grad(E)=14.031 E(BOND)=883.755 E(ANGL)=491.512 | | E(DIHE)=2226.294 E(IMPR)=107.533 E(VDW )=1711.621 E(ELEC)=-23178.886 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=29.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.015 E(kin)=33.819 temperature=2.256 | | Etotal =117.219 grad(E)=0.482 E(BOND)=18.920 E(ANGL)=21.374 | | E(DIHE)=3.022 E(IMPR)=4.252 E(VDW )=45.639 E(ELEC)=124.376 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=2.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16659.250 E(kin)=1130.997 temperature=75.433 | | Etotal =-17790.247 grad(E)=13.705 E(BOND)=876.100 E(ANGL)=472.197 | | E(DIHE)=2227.200 E(IMPR)=110.125 E(VDW )=1682.691 E(ELEC)=-23190.773 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=29.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16680.521 E(kin)=1118.909 temperature=74.627 | | Etotal =-17799.430 grad(E)=13.708 E(BOND)=872.326 E(ANGL)=470.345 | | E(DIHE)=2229.112 E(IMPR)=106.949 E(VDW )=1750.340 E(ELEC)=-23260.182 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=28.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.908 E(kin)=7.040 temperature=0.470 | | Etotal =15.375 grad(E)=0.102 E(BOND)=10.073 E(ANGL)=6.279 | | E(DIHE)=2.012 E(IMPR)=3.701 E(VDW )=25.071 E(ELEC)=38.513 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=2.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16606.158 E(kin)=1144.070 temperature=76.305 | | Etotal =-17750.228 grad(E)=13.923 E(BOND)=879.946 E(ANGL)=484.456 | | E(DIHE)=2227.233 E(IMPR)=107.339 E(VDW )=1724.528 E(ELEC)=-23205.985 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=29.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.586 E(kin)=33.099 temperature=2.208 | | Etotal =102.222 grad(E)=0.426 E(BOND)=17.364 E(ANGL)=20.427 | | E(DIHE)=3.034 E(IMPR)=4.086 E(VDW )=43.946 E(ELEC)=110.797 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=2.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16650.216 E(kin)=1119.010 temperature=74.634 | | Etotal =-17769.226 grad(E)=13.951 E(BOND)=874.278 E(ANGL)=487.802 | | E(DIHE)=2224.541 E(IMPR)=116.095 E(VDW )=1668.216 E(ELEC)=-23171.724 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=27.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16658.206 E(kin)=1123.432 temperature=74.929 | | Etotal =-17781.638 grad(E)=13.784 E(BOND)=867.233 E(ANGL)=489.548 | | E(DIHE)=2225.170 E(IMPR)=106.009 E(VDW )=1672.033 E(ELEC)=-23174.163 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=28.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.306 E(kin)=8.165 temperature=0.545 | | Etotal =9.613 grad(E)=0.117 E(BOND)=10.901 E(ANGL)=6.714 | | E(DIHE)=1.965 E(IMPR)=4.204 E(VDW )=15.001 E(ELEC)=22.006 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16619.170 E(kin)=1138.911 temperature=75.961 | | Etotal =-17758.081 grad(E)=13.888 E(BOND)=876.767 E(ANGL)=485.729 | | E(DIHE)=2226.718 E(IMPR)=107.006 E(VDW )=1711.404 E(ELEC)=-23198.029 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=28.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.345 E(kin)=30.302 temperature=2.021 | | Etotal =89.695 grad(E)=0.379 E(BOND)=16.915 E(ANGL)=18.141 | | E(DIHE)=2.944 E(IMPR)=4.156 E(VDW )=44.960 E(ELEC)=97.560 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=2.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00208 -0.01506 -0.00303 ang. mom. [amu A/ps] : 18828.66409 15022.06542 -4861.62881 kin. ener. [Kcal/mol] : 0.07224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17029.014 E(kin)=740.212 temperature=49.369 | | Etotal =-17769.226 grad(E)=13.951 E(BOND)=874.278 E(ANGL)=487.802 | | E(DIHE)=2224.541 E(IMPR)=116.095 E(VDW )=1668.216 E(ELEC)=-23171.724 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=27.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17443.311 E(kin)=772.596 temperature=51.529 | | Etotal =-18215.907 grad(E)=11.284 E(BOND)=807.863 E(ANGL)=395.666 | | E(DIHE)=2221.792 E(IMPR)=91.586 E(VDW )=1746.113 E(ELEC)=-23509.482 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=27.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17289.379 E(kin)=800.594 temperature=53.397 | | Etotal =-18089.973 grad(E)=11.806 E(BOND)=799.287 E(ANGL)=415.186 | | E(DIHE)=2222.794 E(IMPR)=96.948 E(VDW )=1699.954 E(ELEC)=-23354.988 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=26.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.057 E(kin)=28.501 temperature=1.901 | | Etotal =106.140 grad(E)=0.609 E(BOND)=17.817 E(ANGL)=20.845 | | E(DIHE)=2.157 E(IMPR)=4.200 E(VDW )=26.733 E(ELEC)=98.111 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17482.707 E(kin)=751.139 temperature=50.098 | | Etotal =-18233.846 grad(E)=10.992 E(BOND)=801.360 E(ANGL)=388.066 | | E(DIHE)=2224.236 E(IMPR)=94.124 E(VDW )=1780.505 E(ELEC)=-23552.037 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=26.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17475.040 E(kin)=753.707 temperature=50.269 | | Etotal =-18228.747 grad(E)=11.156 E(BOND)=785.942 E(ANGL)=390.010 | | E(DIHE)=2223.794 E(IMPR)=90.931 E(VDW )=1784.943 E(ELEC)=-23534.163 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=26.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.606 E(kin)=12.387 temperature=0.826 | | Etotal =12.531 grad(E)=0.276 E(BOND)=11.777 E(ANGL)=9.546 | | E(DIHE)=2.000 E(IMPR)=2.485 E(VDW )=12.589 E(ELEC)=18.581 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=1.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17382.210 E(kin)=777.150 temperature=51.833 | | Etotal =-18159.360 grad(E)=11.481 E(BOND)=792.615 E(ANGL)=402.598 | | E(DIHE)=2223.294 E(IMPR)=93.939 E(VDW )=1742.449 E(ELEC)=-23444.576 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=26.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.365 E(kin)=32.132 temperature=2.143 | | Etotal =102.596 grad(E)=0.573 E(BOND)=16.511 E(ANGL)=20.525 | | E(DIHE)=2.139 E(IMPR)=4.578 E(VDW )=47.353 E(ELEC)=114.068 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=1.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17477.487 E(kin)=765.409 temperature=51.050 | | Etotal =-18242.896 grad(E)=10.951 E(BOND)=781.757 E(ANGL)=384.513 | | E(DIHE)=2219.532 E(IMPR)=94.118 E(VDW )=1811.639 E(ELEC)=-23569.962 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=33.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17483.169 E(kin)=749.369 temperature=49.980 | | Etotal =-18232.539 grad(E)=11.127 E(BOND)=783.214 E(ANGL)=388.363 | | E(DIHE)=2220.918 E(IMPR)=90.243 E(VDW )=1788.719 E(ELEC)=-23538.319 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=31.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.007 E(kin)=9.110 temperature=0.608 | | Etotal =9.678 grad(E)=0.163 E(BOND)=11.196 E(ANGL)=6.514 | | E(DIHE)=1.340 E(IMPR)=2.309 E(VDW )=10.016 E(ELEC)=14.575 | | E(HARM)=0.000 E(CDIH)=0.444 E(NCS )=0.000 E(NOE )=2.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17415.863 E(kin)=767.890 temperature=51.215 | | Etotal =-18183.753 grad(E)=11.363 E(BOND)=789.481 E(ANGL)=397.853 | | E(DIHE)=2222.502 E(IMPR)=92.707 E(VDW )=1757.872 E(ELEC)=-23475.823 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=28.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.876 E(kin)=29.790 temperature=1.987 | | Etotal =90.766 grad(E)=0.506 E(BOND)=15.593 E(ANGL)=18.440 | | E(DIHE)=2.214 E(IMPR)=4.334 E(VDW )=44.767 E(ELEC)=103.431 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=2.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17454.045 E(kin)=743.857 temperature=49.612 | | Etotal =-18197.902 grad(E)=11.437 E(BOND)=804.475 E(ANGL)=400.951 | | E(DIHE)=2222.739 E(IMPR)=95.157 E(VDW )=1782.797 E(ELEC)=-23530.170 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=23.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17470.888 E(kin)=746.625 temperature=49.797 | | Etotal =-18217.513 grad(E)=11.178 E(BOND)=788.532 E(ANGL)=394.990 | | E(DIHE)=2223.256 E(IMPR)=93.101 E(VDW )=1798.125 E(ELEC)=-23545.962 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=27.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.608 E(kin)=6.736 temperature=0.449 | | Etotal =11.840 grad(E)=0.126 E(BOND)=10.386 E(ANGL)=5.532 | | E(DIHE)=1.895 E(IMPR)=2.557 E(VDW )=5.793 E(ELEC)=17.033 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=2.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17429.619 E(kin)=762.574 temperature=50.861 | | Etotal =-18192.193 grad(E)=11.317 E(BOND)=789.244 E(ANGL)=397.137 | | E(DIHE)=2222.691 E(IMPR)=92.806 E(VDW )=1767.935 E(ELEC)=-23493.358 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=28.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.231 E(kin)=27.600 temperature=1.841 | | Etotal =80.173 grad(E)=0.450 E(BOND)=14.474 E(ANGL)=16.254 | | E(DIHE)=2.164 E(IMPR)=3.969 E(VDW )=42.606 E(ELEC)=94.965 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=2.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 SELRPN: 779 atoms have been selected out of 5030 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 SELRPN: 5030 atoms have been selected out of 5030 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 SELRPN: 11 atoms have been selected out of 5030 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 SELRPN: 9 atoms have been selected out of 5030 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 SELRPN: 6 atoms have been selected out of 5030 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 96 atoms have been selected out of 5030 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 SELRPN: 101 atoms have been selected out of 5030 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5030 atoms have been selected out of 5030 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 15090 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : -0.00504 -0.00896 0.00366 ang. mom. [amu A/ps] : 71169.55756 9153.49520 -10081.84455 kin. ener. [Kcal/mol] : 0.03577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17825.037 E(kin)=372.865 temperature=24.869 | | Etotal =-18197.902 grad(E)=11.437 E(BOND)=804.475 E(ANGL)=400.951 | | E(DIHE)=2222.739 E(IMPR)=95.157 E(VDW )=1782.797 E(ELEC)=-23530.170 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=23.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18235.625 E(kin)=389.532 temperature=25.980 | | Etotal =-18625.157 grad(E)=7.938 E(BOND)=702.166 E(ANGL)=308.546 | | E(DIHE)=2215.898 E(IMPR)=77.435 E(VDW )=1812.964 E(ELEC)=-23774.220 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=29.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18090.263 E(kin)=424.987 temperature=28.345 | | Etotal =-18515.249 grad(E)=8.562 E(BOND)=711.332 E(ANGL)=327.582 | | E(DIHE)=2219.648 E(IMPR)=80.315 E(VDW )=1781.150 E(ELEC)=-23664.962 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=27.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.700 E(kin)=30.103 temperature=2.008 | | Etotal =101.987 grad(E)=0.753 E(BOND)=20.974 E(ANGL)=18.780 | | E(DIHE)=2.277 E(IMPR)=3.449 E(VDW )=13.517 E(ELEC)=76.370 | | E(HARM)=0.000 E(CDIH)=0.304 E(NCS )=0.000 E(NOE )=1.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18278.294 E(kin)=378.467 temperature=25.242 | | Etotal =-18656.761 grad(E)=7.600 E(BOND)=716.950 E(ANGL)=301.409 | | E(DIHE)=2217.544 E(IMPR)=78.634 E(VDW )=1868.175 E(ELEC)=-23869.936 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=28.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18261.520 E(kin)=379.659 temperature=25.322 | | Etotal =-18641.178 grad(E)=7.754 E(BOND)=694.160 E(ANGL)=308.475 | | E(DIHE)=2215.882 E(IMPR)=75.596 E(VDW )=1847.817 E(ELEC)=-23813.585 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=27.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.309 E(kin)=8.042 temperature=0.536 | | Etotal =12.763 grad(E)=0.271 E(BOND)=12.669 E(ANGL)=5.530 | | E(DIHE)=0.817 E(IMPR)=2.056 E(VDW )=14.001 E(ELEC)=25.798 | | E(HARM)=0.000 E(CDIH)=0.393 E(NCS )=0.000 E(NOE )=0.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18175.891 E(kin)=402.323 temperature=26.833 | | Etotal =-18578.214 grad(E)=8.158 E(BOND)=702.746 E(ANGL)=318.029 | | E(DIHE)=2217.765 E(IMPR)=77.955 E(VDW )=1814.483 E(ELEC)=-23739.273 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=27.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.679 E(kin)=31.608 temperature=2.108 | | Etotal =96.159 grad(E)=0.695 E(BOND)=19.337 E(ANGL)=16.820 | | E(DIHE)=2.544 E(IMPR)=3.692 E(VDW )=36.062 E(ELEC)=93.655 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=1.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18278.038 E(kin)=378.953 temperature=25.275 | | Etotal =-18656.991 grad(E)=7.624 E(BOND)=707.912 E(ANGL)=305.856 | | E(DIHE)=2217.164 E(IMPR)=74.851 E(VDW )=1856.282 E(ELEC)=-23847.914 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=26.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18282.882 E(kin)=374.869 temperature=25.002 | | Etotal =-18657.751 grad(E)=7.653 E(BOND)=693.839 E(ANGL)=308.582 | | E(DIHE)=2217.554 E(IMPR)=73.539 E(VDW )=1858.393 E(ELEC)=-23838.961 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=26.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.524 E(kin)=5.460 temperature=0.364 | | Etotal =5.786 grad(E)=0.144 E(BOND)=12.752 E(ANGL)=3.944 | | E(DIHE)=0.885 E(IMPR)=1.954 E(VDW )=3.621 E(ELEC)=13.769 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=1.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18211.555 E(kin)=393.171 temperature=26.223 | | Etotal =-18604.726 grad(E)=7.990 E(BOND)=699.777 E(ANGL)=314.880 | | E(DIHE)=2217.695 E(IMPR)=76.483 E(VDW )=1829.120 E(ELEC)=-23772.503 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=27.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.887 E(kin)=29.043 temperature=1.937 | | Etotal =87.071 grad(E)=0.621 E(BOND)=17.920 E(ANGL)=14.616 | | E(DIHE)=2.142 E(IMPR)=3.833 E(VDW )=36.053 E(ELEC)=90.106 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=1.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18256.209 E(kin)=366.865 temperature=24.469 | | Etotal =-18623.074 grad(E)=8.007 E(BOND)=705.476 E(ANGL)=317.590 | | E(DIHE)=2215.602 E(IMPR)=77.221 E(VDW )=1809.970 E(ELEC)=-23777.211 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=25.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18269.126 E(kin)=372.054 temperature=24.815 | | Etotal =-18641.180 grad(E)=7.726 E(BOND)=692.037 E(ANGL)=310.280 | | E(DIHE)=2216.654 E(IMPR)=75.763 E(VDW )=1820.679 E(ELEC)=-23785.074 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=25.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.881 E(kin)=3.732 temperature=0.249 | | Etotal =7.567 grad(E)=0.114 E(BOND)=12.609 E(ANGL)=4.986 | | E(DIHE)=0.927 E(IMPR)=1.235 E(VDW )=17.371 E(ELEC)=26.316 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=1.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18225.948 E(kin)=387.892 temperature=25.871 | | Etotal =-18613.840 grad(E)=7.924 E(BOND)=697.842 E(ANGL)=313.730 | | E(DIHE)=2217.434 E(IMPR)=76.303 E(VDW )=1827.010 E(ELEC)=-23775.646 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=26.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.935 E(kin)=26.827 temperature=1.789 | | Etotal =77.133 grad(E)=0.553 E(BOND)=17.083 E(ANGL)=13.054 | | E(DIHE)=1.964 E(IMPR)=3.391 E(VDW )=32.614 E(ELEC)=79.322 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=1.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.44223 6.62263 -22.57086 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 15090 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18623.074 grad(E)=8.007 E(BOND)=705.476 E(ANGL)=317.590 | | E(DIHE)=2215.602 E(IMPR)=77.221 E(VDW )=1809.970 E(ELEC)=-23777.211 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=25.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18630.943 grad(E)=7.732 E(BOND)=701.773 E(ANGL)=314.203 | | E(DIHE)=2215.570 E(IMPR)=76.678 E(VDW )=1809.836 E(ELEC)=-23777.261 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=25.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18689.341 grad(E)=5.442 E(BOND)=673.300 E(ANGL)=289.992 | | E(DIHE)=2215.320 E(IMPR)=72.911 E(VDW )=1808.730 E(ELEC)=-23777.710 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=25.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18739.209 grad(E)=4.190 E(BOND)=641.918 E(ANGL)=275.951 | | E(DIHE)=2215.051 E(IMPR)=71.570 E(VDW )=1806.993 E(ELEC)=-23778.663 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=25.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18758.943 grad(E)=6.365 E(BOND)=619.893 E(ANGL)=269.234 | | E(DIHE)=2215.446 E(IMPR)=80.490 E(VDW )=1804.806 E(ELEC)=-23776.569 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=25.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18762.258 grad(E)=4.472 E(BOND)=624.325 E(ANGL)=270.652 | | E(DIHE)=2215.307 E(IMPR)=71.429 E(VDW )=1805.371 E(ELEC)=-23777.146 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=25.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18790.763 grad(E)=2.275 E(BOND)=610.352 E(ANGL)=263.242 | | E(DIHE)=2215.450 E(IMPR)=64.844 E(VDW )=1802.672 E(ELEC)=-23775.032 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=25.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18792.450 grad(E)=2.636 E(BOND)=609.152 E(ANGL)=262.327 | | E(DIHE)=2215.532 E(IMPR)=65.303 E(VDW )=1801.910 E(ELEC)=-23774.378 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=25.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18802.082 grad(E)=2.925 E(BOND)=604.030 E(ANGL)=259.336 | | E(DIHE)=2215.093 E(IMPR)=66.313 E(VDW )=1799.886 E(ELEC)=-23774.318 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=25.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18802.147 grad(E)=2.697 E(BOND)=604.305 E(ANGL)=259.492 | | E(DIHE)=2215.119 E(IMPR)=65.641 E(VDW )=1800.034 E(ELEC)=-23774.322 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=25.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18814.650 grad(E)=2.131 E(BOND)=599.316 E(ANGL)=256.463 | | E(DIHE)=2214.985 E(IMPR)=64.588 E(VDW )=1797.727 E(ELEC)=-23775.258 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=25.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18815.788 grad(E)=2.789 E(BOND)=598.394 E(ANGL)=255.844 | | E(DIHE)=2214.962 E(IMPR)=66.259 E(VDW )=1796.847 E(ELEC)=-23775.634 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=25.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18830.206 grad(E)=2.439 E(BOND)=595.985 E(ANGL)=253.065 | | E(DIHE)=2214.847 E(IMPR)=64.780 E(VDW )=1793.515 E(ELEC)=-23779.855 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=25.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18830.254 grad(E)=2.582 E(BOND)=596.048 E(ANGL)=253.018 | | E(DIHE)=2214.851 E(IMPR)=65.152 E(VDW )=1793.331 E(ELEC)=-23780.110 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=25.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18840.239 grad(E)=3.014 E(BOND)=597.297 E(ANGL)=250.326 | | E(DIHE)=2214.553 E(IMPR)=67.605 E(VDW )=1790.373 E(ELEC)=-23787.799 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=25.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18840.631 grad(E)=2.489 E(BOND)=596.663 E(ANGL)=250.513 | | E(DIHE)=2214.592 E(IMPR)=65.940 E(VDW )=1790.814 E(ELEC)=-23786.554 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=25.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18853.800 grad(E)=1.813 E(BOND)=598.893 E(ANGL)=247.565 | | E(DIHE)=2214.593 E(IMPR)=63.638 E(VDW )=1788.778 E(ELEC)=-23794.717 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=25.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18855.823 grad(E)=2.470 E(BOND)=601.867 E(ANGL)=246.877 | | E(DIHE)=2214.706 E(IMPR)=64.785 E(VDW )=1787.810 E(ELEC)=-23799.381 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=25.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18872.828 grad(E)=2.166 E(BOND)=604.706 E(ANGL)=244.412 | | E(DIHE)=2214.950 E(IMPR)=64.039 E(VDW )=1786.502 E(ELEC)=-23815.172 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=25.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18873.151 grad(E)=2.478 E(BOND)=605.969 E(ANGL)=244.597 | | E(DIHE)=2215.035 E(IMPR)=64.701 E(VDW )=1786.408 E(ELEC)=-23817.661 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=25.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18877.186 grad(E)=4.870 E(BOND)=612.642 E(ANGL)=243.327 | | E(DIHE)=2214.554 E(IMPR)=74.196 E(VDW )=1786.602 E(ELEC)=-23836.477 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=25.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-18882.957 grad(E)=2.538 E(BOND)=608.062 E(ANGL)=243.188 | | E(DIHE)=2214.715 E(IMPR)=65.239 E(VDW )=1786.294 E(ELEC)=-23828.322 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=25.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18891.628 grad(E)=1.920 E(BOND)=611.731 E(ANGL)=241.359 | | E(DIHE)=2214.719 E(IMPR)=64.147 E(VDW )=1786.840 E(ELEC)=-23838.422 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=25.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18891.745 grad(E)=1.701 E(BOND)=611.053 E(ANGL)=241.393 | | E(DIHE)=2214.708 E(IMPR)=63.746 E(VDW )=1786.754 E(ELEC)=-23837.378 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=25.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18897.231 grad(E)=1.251 E(BOND)=610.901 E(ANGL)=240.043 | | E(DIHE)=2214.592 E(IMPR)=62.721 E(VDW )=1787.014 E(ELEC)=-23840.616 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=25.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18898.217 grad(E)=1.738 E(BOND)=611.453 E(ANGL)=239.579 | | E(DIHE)=2214.583 E(IMPR)=63.395 E(VDW )=1787.242 E(ELEC)=-23842.685 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=25.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18905.404 grad(E)=1.859 E(BOND)=609.340 E(ANGL)=238.551 | | E(DIHE)=2214.410 E(IMPR)=63.173 E(VDW )=1788.088 E(ELEC)=-23847.290 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=25.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18905.493 grad(E)=2.079 E(BOND)=609.266 E(ANGL)=238.552 | | E(DIHE)=2214.394 E(IMPR)=63.595 E(VDW )=1788.218 E(ELEC)=-23847.859 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=25.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18913.236 grad(E)=1.746 E(BOND)=606.249 E(ANGL)=239.197 | | E(DIHE)=2214.341 E(IMPR)=62.427 E(VDW )=1789.597 E(ELEC)=-23853.201 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=25.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18913.268 grad(E)=1.861 E(BOND)=606.157 E(ANGL)=239.313 | | E(DIHE)=2214.344 E(IMPR)=62.632 E(VDW )=1789.709 E(ELEC)=-23853.567 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=25.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18920.229 grad(E)=1.473 E(BOND)=602.821 E(ANGL)=239.728 | | E(DIHE)=2214.166 E(IMPR)=62.290 E(VDW )=1791.007 E(ELEC)=-23858.103 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=25.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18920.332 grad(E)=1.654 E(BOND)=602.651 E(ANGL)=239.923 | | E(DIHE)=2214.156 E(IMPR)=62.615 E(VDW )=1791.214 E(ELEC)=-23858.723 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=25.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-18921.974 grad(E)=2.931 E(BOND)=601.080 E(ANGL)=239.894 | | E(DIHE)=2214.022 E(IMPR)=65.130 E(VDW )=1792.646 E(ELEC)=-23862.513 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=25.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18923.620 grad(E)=1.571 E(BOND)=601.373 E(ANGL)=239.670 | | E(DIHE)=2214.069 E(IMPR)=62.414 E(VDW )=1792.015 E(ELEC)=-23860.947 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=25.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18927.663 grad(E)=1.102 E(BOND)=600.281 E(ANGL)=238.816 | | E(DIHE)=2214.004 E(IMPR)=61.769 E(VDW )=1792.807 E(ELEC)=-23863.140 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=25.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18928.323 grad(E)=1.484 E(BOND)=600.100 E(ANGL)=238.593 | | E(DIHE)=2213.987 E(IMPR)=62.291 E(VDW )=1793.325 E(ELEC)=-23864.446 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=25.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18933.568 grad(E)=1.542 E(BOND)=599.731 E(ANGL)=237.694 | | E(DIHE)=2213.878 E(IMPR)=62.608 E(VDW )=1794.696 E(ELEC)=-23869.781 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=25.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18933.902 grad(E)=1.984 E(BOND)=599.923 E(ANGL)=237.636 | | E(DIHE)=2213.854 E(IMPR)=63.454 E(VDW )=1795.184 E(ELEC)=-23871.500 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=25.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18938.477 grad(E)=1.747 E(BOND)=602.173 E(ANGL)=237.889 | | E(DIHE)=2213.692 E(IMPR)=63.443 E(VDW )=1797.338 E(ELEC)=-23880.319 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=25.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-18938.630 grad(E)=1.450 E(BOND)=601.671 E(ANGL)=237.742 | | E(DIHE)=2213.709 E(IMPR)=62.905 E(VDW )=1796.986 E(ELEC)=-23878.980 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=25.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18942.580 grad(E)=1.044 E(BOND)=602.715 E(ANGL)=237.531 | | E(DIHE)=2213.519 E(IMPR)=62.365 E(VDW )=1797.999 E(ELEC)=-23883.990 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=24.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-18944.481 grad(E)=1.476 E(BOND)=605.218 E(ANGL)=237.990 | | E(DIHE)=2213.303 E(IMPR)=62.894 E(VDW )=1799.470 E(ELEC)=-23890.604 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=24.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0004 ----------------------- | Etotal =-18946.951 grad(E)=2.500 E(BOND)=608.039 E(ANGL)=238.516 | | E(DIHE)=2213.249 E(IMPR)=64.909 E(VDW )=1802.380 E(ELEC)=-23901.070 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=24.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18948.189 grad(E)=1.492 E(BOND)=606.607 E(ANGL)=238.085 | | E(DIHE)=2213.256 E(IMPR)=62.757 E(VDW )=1801.259 E(ELEC)=-23897.251 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=24.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18952.276 grad(E)=1.125 E(BOND)=607.189 E(ANGL)=237.893 | | E(DIHE)=2213.335 E(IMPR)=61.879 E(VDW )=1803.188 E(ELEC)=-23902.645 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=24.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18952.319 grad(E)=1.241 E(BOND)=607.383 E(ANGL)=237.945 | | E(DIHE)=2213.347 E(IMPR)=61.976 E(VDW )=1803.420 E(ELEC)=-23903.255 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=24.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18955.524 grad(E)=1.164 E(BOND)=607.507 E(ANGL)=237.639 | | E(DIHE)=2213.500 E(IMPR)=61.901 E(VDW )=1804.934 E(ELEC)=-23907.814 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=24.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18955.578 grad(E)=1.322 E(BOND)=607.622 E(ANGL)=237.655 | | E(DIHE)=2213.528 E(IMPR)=62.128 E(VDW )=1805.167 E(ELEC)=-23908.481 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=24.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18957.918 grad(E)=1.679 E(BOND)=607.879 E(ANGL)=237.773 | | E(DIHE)=2213.585 E(IMPR)=63.054 E(VDW )=1807.193 E(ELEC)=-23914.270 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=24.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-18958.120 grad(E)=1.279 E(BOND)=607.694 E(ANGL)=237.658 | | E(DIHE)=2213.570 E(IMPR)=62.376 E(VDW )=1806.732 E(ELEC)=-23913.000 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=24.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18961.228 grad(E)=0.900 E(BOND)=607.264 E(ANGL)=237.769 | | E(DIHE)=2213.676 E(IMPR)=61.653 E(VDW )=1808.404 E(ELEC)=-23916.865 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=24.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-18961.553 grad(E)=1.166 E(BOND)=607.344 E(ANGL)=238.006 | | E(DIHE)=2213.742 E(IMPR)=61.862 E(VDW )=1809.180 E(ELEC)=-23918.580 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=24.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-18965.309 grad(E)=0.890 E(BOND)=605.785 E(ANGL)=237.574 | | E(DIHE)=2213.763 E(IMPR)=61.436 E(VDW )=1811.030 E(ELEC)=-23921.702 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=24.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18965.725 grad(E)=1.182 E(BOND)=605.530 E(ANGL)=237.691 | | E(DIHE)=2213.789 E(IMPR)=61.685 E(VDW )=1811.936 E(ELEC)=-23923.138 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=24.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-18965.585 grad(E)=2.874 E(BOND)=603.904 E(ANGL)=237.372 | | E(DIHE)=2213.439 E(IMPR)=65.056 E(VDW )=1814.655 E(ELEC)=-23926.971 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=24.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0002 ----------------------- | Etotal =-18967.777 grad(E)=1.282 E(BOND)=604.390 E(ANGL)=237.295 | | E(DIHE)=2213.605 E(IMPR)=61.871 E(VDW )=1813.229 E(ELEC)=-23925.025 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=24.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18970.043 grad(E)=0.885 E(BOND)=603.629 E(ANGL)=237.030 | | E(DIHE)=2213.522 E(IMPR)=61.259 E(VDW )=1814.586 E(ELEC)=-23927.102 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-18970.067 grad(E)=0.976 E(BOND)=603.606 E(ANGL)=237.045 | | E(DIHE)=2213.514 E(IMPR)=61.306 E(VDW )=1814.750 E(ELEC)=-23927.344 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=24.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18971.760 grad(E)=0.854 E(BOND)=603.561 E(ANGL)=237.069 | | E(DIHE)=2213.544 E(IMPR)=60.844 E(VDW )=1815.710 E(ELEC)=-23929.586 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=24.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-18971.885 grad(E)=1.105 E(BOND)=603.647 E(ANGL)=237.137 | | E(DIHE)=2213.559 E(IMPR)=60.978 E(VDW )=1816.061 E(ELEC)=-23930.383 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=24.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18974.035 grad(E)=0.872 E(BOND)=604.176 E(ANGL)=237.220 | | E(DIHE)=2213.439 E(IMPR)=60.830 E(VDW )=1817.355 E(ELEC)=-23934.202 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=24.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-18974.109 grad(E)=1.034 E(BOND)=604.404 E(ANGL)=237.307 | | E(DIHE)=2213.415 E(IMPR)=61.007 E(VDW )=1817.656 E(ELEC)=-23935.055 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=24.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18976.462 grad(E)=0.926 E(BOND)=604.894 E(ANGL)=236.817 | | E(DIHE)=2213.385 E(IMPR)=61.080 E(VDW )=1819.081 E(ELEC)=-23938.958 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=24.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-18976.548 grad(E)=1.116 E(BOND)=605.115 E(ANGL)=236.779 | | E(DIHE)=2213.386 E(IMPR)=61.342 E(VDW )=1819.425 E(ELEC)=-23939.859 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=24.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-18978.337 grad(E)=1.374 E(BOND)=605.838 E(ANGL)=236.362 | | E(DIHE)=2213.444 E(IMPR)=61.619 E(VDW )=1821.342 E(ELEC)=-23944.366 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=24.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18978.474 grad(E)=1.061 E(BOND)=605.577 E(ANGL)=236.377 | | E(DIHE)=2213.428 E(IMPR)=61.251 E(VDW )=1820.925 E(ELEC)=-23943.418 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=24.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18980.284 grad(E)=0.883 E(BOND)=606.095 E(ANGL)=236.254 | | E(DIHE)=2213.409 E(IMPR)=60.949 E(VDW )=1822.406 E(ELEC)=-23946.819 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18980.286 grad(E)=0.908 E(BOND)=606.122 E(ANGL)=236.257 | | E(DIHE)=2213.410 E(IMPR)=60.971 E(VDW )=1822.451 E(ELEC)=-23946.919 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=24.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18982.147 grad(E)=0.653 E(BOND)=606.719 E(ANGL)=236.246 | | E(DIHE)=2213.237 E(IMPR)=60.626 E(VDW )=1823.548 E(ELEC)=-23949.851 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=24.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-18982.539 grad(E)=0.906 E(BOND)=607.460 E(ANGL)=236.428 | | E(DIHE)=2213.128 E(IMPR)=60.753 E(VDW )=1824.365 E(ELEC)=-23951.941 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=24.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-18984.027 grad(E)=1.434 E(BOND)=608.828 E(ANGL)=236.151 | | E(DIHE)=2213.157 E(IMPR)=61.492 E(VDW )=1826.230 E(ELEC)=-23957.085 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=24.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-18984.217 grad(E)=1.051 E(BOND)=608.364 E(ANGL)=236.143 | | E(DIHE)=2213.145 E(IMPR)=60.966 E(VDW )=1825.745 E(ELEC)=-23955.793 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=24.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18985.843 grad(E)=0.904 E(BOND)=608.850 E(ANGL)=235.807 | | E(DIHE)=2213.062 E(IMPR)=60.939 E(VDW )=1827.148 E(ELEC)=-23958.851 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=24.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-18985.845 grad(E)=0.875 E(BOND)=608.823 E(ANGL)=235.809 | | E(DIHE)=2213.064 E(IMPR)=60.911 E(VDW )=1827.104 E(ELEC)=-23958.758 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=24.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18987.208 grad(E)=0.816 E(BOND)=608.013 E(ANGL)=235.424 | | E(DIHE)=2212.997 E(IMPR)=60.772 E(VDW )=1828.165 E(ELEC)=-23959.767 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=24.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-18987.283 grad(E)=1.022 E(BOND)=607.839 E(ANGL)=235.357 | | E(DIHE)=2212.980 E(IMPR)=60.929 E(VDW )=1828.487 E(ELEC)=-23960.064 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=24.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18988.761 grad(E)=0.843 E(BOND)=606.616 E(ANGL)=235.134 | | E(DIHE)=2212.924 E(IMPR)=60.623 E(VDW )=1829.984 E(ELEC)=-23961.206 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=24.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18988.763 grad(E)=0.867 E(BOND)=606.588 E(ANGL)=235.133 | | E(DIHE)=2212.922 E(IMPR)=60.639 E(VDW )=1830.029 E(ELEC)=-23961.239 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=24.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18990.157 grad(E)=0.666 E(BOND)=605.891 E(ANGL)=235.028 | | E(DIHE)=2212.865 E(IMPR)=60.457 E(VDW )=1831.121 E(ELEC)=-23962.663 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=24.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18990.326 grad(E)=0.891 E(BOND)=605.686 E(ANGL)=235.068 | | E(DIHE)=2212.843 E(IMPR)=60.618 E(VDW )=1831.671 E(ELEC)=-23963.357 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=24.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-18991.137 grad(E)=1.291 E(BOND)=605.591 E(ANGL)=235.528 | | E(DIHE)=2212.931 E(IMPR)=60.858 E(VDW )=1833.171 E(ELEC)=-23966.403 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=24.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-18991.381 grad(E)=0.823 E(BOND)=605.539 E(ANGL)=235.316 | | E(DIHE)=2212.900 E(IMPR)=60.433 E(VDW )=1832.673 E(ELEC)=-23965.414 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=24.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18992.593 grad(E)=0.567 E(BOND)=605.513 E(ANGL)=235.512 | | E(DIHE)=2212.981 E(IMPR)=60.236 E(VDW )=1833.419 E(ELEC)=-23967.466 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=24.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-18992.764 grad(E)=0.747 E(BOND)=605.641 E(ANGL)=235.705 | | E(DIHE)=2213.032 E(IMPR)=60.356 E(VDW )=1833.836 E(ELEC)=-23968.578 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=24.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-18994.259 grad(E)=0.590 E(BOND)=605.439 E(ANGL)=235.324 | | E(DIHE)=2213.061 E(IMPR)=60.330 E(VDW )=1834.988 E(ELEC)=-23970.631 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=24.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18994.424 grad(E)=0.786 E(BOND)=605.510 E(ANGL)=235.256 | | E(DIHE)=2213.080 E(IMPR)=60.536 E(VDW )=1835.537 E(ELEC)=-23971.574 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=24.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-18995.707 grad(E)=1.131 E(BOND)=606.145 E(ANGL)=234.830 | | E(DIHE)=2213.073 E(IMPR)=60.741 E(VDW )=1837.416 E(ELEC)=-23975.084 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=24.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-18995.777 grad(E)=0.912 E(BOND)=605.955 E(ANGL)=234.866 | | E(DIHE)=2213.072 E(IMPR)=60.526 E(VDW )=1837.061 E(ELEC)=-23974.437 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=24.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18997.086 grad(E)=0.783 E(BOND)=607.106 E(ANGL)=234.966 | | E(DIHE)=2212.875 E(IMPR)=60.549 E(VDW )=1838.608 E(ELEC)=-23978.332 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=24.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18997.087 grad(E)=0.758 E(BOND)=607.059 E(ANGL)=234.956 | | E(DIHE)=2212.881 E(IMPR)=60.523 E(VDW )=1838.557 E(ELEC)=-23978.206 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=24.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18998.297 grad(E)=0.643 E(BOND)=607.713 E(ANGL)=235.278 | | E(DIHE)=2212.878 E(IMPR)=60.286 E(VDW )=1839.628 E(ELEC)=-23981.225 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=24.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18998.441 grad(E)=0.879 E(BOND)=608.149 E(ANGL)=235.513 | | E(DIHE)=2212.879 E(IMPR)=60.391 E(VDW )=1840.160 E(ELEC)=-23982.687 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=24.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18999.207 grad(E)=1.132 E(BOND)=609.009 E(ANGL)=235.904 | | E(DIHE)=2212.984 E(IMPR)=60.478 E(VDW )=1841.897 E(ELEC)=-23986.587 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=24.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18999.385 grad(E)=0.744 E(BOND)=608.675 E(ANGL)=235.740 | | E(DIHE)=2212.950 E(IMPR)=60.175 E(VDW )=1841.363 E(ELEC)=-23985.407 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=24.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-19000.330 grad(E)=0.546 E(BOND)=608.546 E(ANGL)=235.449 | | E(DIHE)=2212.970 E(IMPR)=60.200 E(VDW )=1842.258 E(ELEC)=-23986.829 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=24.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-19000.532 grad(E)=0.758 E(BOND)=608.585 E(ANGL)=235.328 | | E(DIHE)=2212.987 E(IMPR)=60.443 E(VDW )=1842.917 E(ELEC)=-23987.853 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=24.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-19001.446 grad(E)=1.044 E(BOND)=608.402 E(ANGL)=234.990 | | E(DIHE)=2212.929 E(IMPR)=60.799 E(VDW )=1844.494 E(ELEC)=-23990.108 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=24.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-19001.485 grad(E)=0.859 E(BOND)=608.400 E(ANGL)=235.023 | | E(DIHE)=2212.938 E(IMPR)=60.610 E(VDW )=1844.225 E(ELEC)=-23989.730 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=24.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-19002.597 grad(E)=0.640 E(BOND)=608.285 E(ANGL)=234.905 | | E(DIHE)=2212.921 E(IMPR)=60.458 E(VDW )=1845.597 E(ELEC)=-23991.850 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=24.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-19002.628 grad(E)=0.744 E(BOND)=608.304 E(ANGL)=234.912 | | E(DIHE)=2212.919 E(IMPR)=60.532 E(VDW )=1845.875 E(ELEC)=-23992.270 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=24.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-19003.754 grad(E)=0.557 E(BOND)=608.100 E(ANGL)=235.071 | | E(DIHE)=2212.906 E(IMPR)=60.436 E(VDW )=1847.157 E(ELEC)=-23994.514 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=24.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-19003.867 grad(E)=0.727 E(BOND)=608.111 E(ANGL)=235.207 | | E(DIHE)=2212.904 E(IMPR)=60.582 E(VDW )=1847.720 E(ELEC)=-23995.477 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=24.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-19004.761 grad(E)=0.942 E(BOND)=607.548 E(ANGL)=235.586 | | E(DIHE)=2212.702 E(IMPR)=60.829 E(VDW )=1849.550 E(ELEC)=-23997.995 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=24.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-19004.816 grad(E)=0.749 E(BOND)=607.608 E(ANGL)=235.482 | | E(DIHE)=2212.740 E(IMPR)=60.644 E(VDW )=1849.191 E(ELEC)=-23997.509 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=24.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-19005.801 grad(E)=0.629 E(BOND)=607.059 E(ANGL)=235.590 | | E(DIHE)=2212.734 E(IMPR)=60.347 E(VDW )=1850.655 E(ELEC)=-23999.177 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=24.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-19005.803 grad(E)=0.652 E(BOND)=607.046 E(ANGL)=235.600 | | E(DIHE)=2212.734 E(IMPR)=60.357 E(VDW )=1850.714 E(ELEC)=-23999.242 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=24.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-19006.734 grad(E)=0.626 E(BOND)=606.964 E(ANGL)=235.300 | | E(DIHE)=2212.725 E(IMPR)=60.285 E(VDW )=1851.769 E(ELEC)=-24000.798 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=24.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-19006.790 grad(E)=0.795 E(BOND)=606.999 E(ANGL)=235.245 | | E(DIHE)=2212.724 E(IMPR)=60.383 E(VDW )=1852.103 E(ELEC)=-24001.282 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=24.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-19007.673 grad(E)=0.780 E(BOND)=607.458 E(ANGL)=235.036 | | E(DIHE)=2212.675 E(IMPR)=60.461 E(VDW )=1853.497 E(ELEC)=-24003.842 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=24.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-19007.683 grad(E)=0.703 E(BOND)=607.396 E(ANGL)=235.043 | | E(DIHE)=2212.679 E(IMPR)=60.394 E(VDW )=1853.363 E(ELEC)=-24003.598 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=24.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-19008.676 grad(E)=0.490 E(BOND)=607.757 E(ANGL)=235.056 | | E(DIHE)=2212.647 E(IMPR)=60.371 E(VDW )=1854.401 E(ELEC)=-24005.908 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=24.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-19008.865 grad(E)=0.660 E(BOND)=608.140 E(ANGL)=235.165 | | E(DIHE)=2212.630 E(IMPR)=60.535 E(VDW )=1855.101 E(ELEC)=-24007.433 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=24.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-19009.767 grad(E)=0.934 E(BOND)=608.672 E(ANGL)=234.962 | | E(DIHE)=2212.605 E(IMPR)=60.836 E(VDW )=1856.755 E(ELEC)=-24010.692 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=24.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-19009.780 grad(E)=0.829 E(BOND)=608.589 E(ANGL)=234.968 | | E(DIHE)=2212.607 E(IMPR)=60.739 E(VDW )=1856.571 E(ELEC)=-24010.336 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=24.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-19010.620 grad(E)=0.738 E(BOND)=609.056 E(ANGL)=234.618 | | E(DIHE)=2212.628 E(IMPR)=60.613 E(VDW )=1858.080 E(ELEC)=-24012.895 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=24.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-19010.626 grad(E)=0.680 E(BOND)=609.008 E(ANGL)=234.635 | | E(DIHE)=2212.626 E(IMPR)=60.581 E(VDW )=1857.966 E(ELEC)=-24012.705 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=24.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-19011.418 grad(E)=0.497 E(BOND)=609.090 E(ANGL)=234.219 | | E(DIHE)=2212.637 E(IMPR)=60.499 E(VDW )=1858.887 E(ELEC)=-24014.107 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=24.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-19011.593 grad(E)=0.694 E(BOND)=609.265 E(ANGL)=233.983 | | E(DIHE)=2212.649 E(IMPR)=60.633 E(VDW )=1859.580 E(ELEC)=-24015.142 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=25.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-19012.285 grad(E)=0.881 E(BOND)=609.467 E(ANGL)=234.010 | | E(DIHE)=2212.568 E(IMPR)=60.940 E(VDW )=1861.209 E(ELEC)=-24018.010 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=25.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-19012.346 grad(E)=0.673 E(BOND)=609.382 E(ANGL)=233.979 | | E(DIHE)=2212.585 E(IMPR)=60.734 E(VDW )=1860.845 E(ELEC)=-24017.378 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=25.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-19013.309 grad(E)=0.475 E(BOND)=609.365 E(ANGL)=234.357 | | E(DIHE)=2212.586 E(IMPR)=60.464 E(VDW )=1862.067 E(ELEC)=-24019.659 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=25.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-19013.443 grad(E)=0.632 E(BOND)=609.476 E(ANGL)=234.639 | | E(DIHE)=2212.590 E(IMPR)=60.472 E(VDW )=1862.734 E(ELEC)=-24020.879 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=25.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-19014.288 grad(E)=0.865 E(BOND)=609.411 E(ANGL)=234.760 | | E(DIHE)=2212.575 E(IMPR)=60.631 E(VDW )=1864.264 E(ELEC)=-24023.602 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=25.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-19014.299 grad(E)=0.774 E(BOND)=609.394 E(ANGL)=234.733 | | E(DIHE)=2212.575 E(IMPR)=60.560 E(VDW )=1864.104 E(ELEC)=-24023.323 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=25.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-19015.106 grad(E)=0.659 E(BOND)=609.189 E(ANGL)=234.706 | | E(DIHE)=2212.578 E(IMPR)=60.486 E(VDW )=1865.477 E(ELEC)=-24025.318 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=25.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-19015.109 grad(E)=0.621 E(BOND)=609.190 E(ANGL)=234.702 | | E(DIHE)=2212.577 E(IMPR)=60.462 E(VDW )=1865.401 E(ELEC)=-24025.209 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=25.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-19015.848 grad(E)=0.443 E(BOND)=608.668 E(ANGL)=234.658 | | E(DIHE)=2212.532 E(IMPR)=60.323 E(VDW )=1866.242 E(ELEC)=-24026.008 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=25.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-19016.026 grad(E)=0.613 E(BOND)=608.381 E(ANGL)=234.702 | | E(DIHE)=2212.503 E(IMPR)=60.386 E(VDW )=1866.913 E(ELEC)=-24026.633 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=25.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-19016.538 grad(E)=1.012 E(BOND)=608.216 E(ANGL)=234.886 | | E(DIHE)=2212.484 E(IMPR)=60.539 E(VDW )=1868.369 E(ELEC)=-24028.644 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=25.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-19016.654 grad(E)=0.684 E(BOND)=608.214 E(ANGL)=234.799 | | E(DIHE)=2212.487 E(IMPR)=60.318 E(VDW )=1867.925 E(ELEC)=-24028.039 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=25.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-19017.324 grad(E)=0.594 E(BOND)=608.559 E(ANGL)=234.857 | | E(DIHE)=2212.453 E(IMPR)=60.302 E(VDW )=1868.923 E(ELEC)=-24030.009 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=25.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-19017.327 grad(E)=0.633 E(BOND)=608.592 E(ANGL)=234.868 | | E(DIHE)=2212.451 E(IMPR)=60.327 E(VDW )=1868.994 E(ELEC)=-24030.146 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=25.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-19018.053 grad(E)=0.534 E(BOND)=609.186 E(ANGL)=234.833 | | E(DIHE)=2212.403 E(IMPR)=60.330 E(VDW )=1869.911 E(ELEC)=-24032.268 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=25.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-19018.097 grad(E)=0.673 E(BOND)=609.417 E(ANGL)=234.851 | | E(DIHE)=2212.391 E(IMPR)=60.434 E(VDW )=1870.205 E(ELEC)=-24032.939 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=25.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-19018.815 grad(E)=0.646 E(BOND)=610.024 E(ANGL)=234.810 | | E(DIHE)=2212.475 E(IMPR)=60.330 E(VDW )=1871.482 E(ELEC)=-24035.405 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=25.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-19018.818 grad(E)=0.604 E(BOND)=609.974 E(ANGL)=234.806 | | E(DIHE)=2212.469 E(IMPR)=60.306 E(VDW )=1871.398 E(ELEC)=-24035.247 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=25.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-19019.570 grad(E)=0.437 E(BOND)=609.949 E(ANGL)=234.768 | | E(DIHE)=2212.403 E(IMPR)=60.233 E(VDW )=1872.317 E(ELEC)=-24036.630 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=25.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-19019.642 grad(E)=0.563 E(BOND)=610.013 E(ANGL)=234.800 | | E(DIHE)=2212.382 E(IMPR)=60.302 E(VDW )=1872.709 E(ELEC)=-24037.209 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=25.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-19020.342 grad(E)=0.684 E(BOND)=610.182 E(ANGL)=234.678 | | E(DIHE)=2212.385 E(IMPR)=60.389 E(VDW )=1873.805 E(ELEC)=-24039.128 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=25.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-19020.342 grad(E)=0.670 E(BOND)=610.175 E(ANGL)=234.678 | | E(DIHE)=2212.384 E(IMPR)=60.379 E(VDW )=1873.783 E(ELEC)=-24039.089 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=25.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-19020.951 grad(E)=0.654 E(BOND)=610.644 E(ANGL)=234.602 | | E(DIHE)=2212.402 E(IMPR)=60.488 E(VDW )=1874.897 E(ELEC)=-24041.366 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=25.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-19020.962 grad(E)=0.574 E(BOND)=610.573 E(ANGL)=234.600 | | E(DIHE)=2212.399 E(IMPR)=60.425 E(VDW )=1874.767 E(ELEC)=-24041.104 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=25.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-19021.580 grad(E)=0.418 E(BOND)=610.774 E(ANGL)=234.558 | | E(DIHE)=2212.312 E(IMPR)=60.518 E(VDW )=1875.549 E(ELEC)=-24042.665 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=25.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-19021.688 grad(E)=0.569 E(BOND)=610.985 E(ANGL)=234.582 | | E(DIHE)=2212.264 E(IMPR)=60.700 E(VDW )=1876.044 E(ELEC)=-24043.637 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=25.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-19022.115 grad(E)=0.905 E(BOND)=610.923 E(ANGL)=234.572 | | E(DIHE)=2212.123 E(IMPR)=60.981 E(VDW )=1877.262 E(ELEC)=-24045.331 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=25.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-19022.196 grad(E)=0.629 E(BOND)=610.903 E(ANGL)=234.552 | | E(DIHE)=2212.163 E(IMPR)=60.765 E(VDW )=1876.910 E(ELEC)=-24044.848 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=25.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-19022.791 grad(E)=0.483 E(BOND)=610.572 E(ANGL)=234.499 | | E(DIHE)=2212.080 E(IMPR)=60.653 E(VDW )=1877.738 E(ELEC)=-24045.695 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=25.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-19022.808 grad(E)=0.566 E(BOND)=610.529 E(ANGL)=234.504 | | E(DIHE)=2212.064 E(IMPR)=60.688 E(VDW )=1877.908 E(ELEC)=-24045.865 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=25.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-19023.366 grad(E)=0.515 E(BOND)=610.132 E(ANGL)=234.328 | | E(DIHE)=2212.006 E(IMPR)=60.622 E(VDW )=1878.721 E(ELEC)=-24046.610 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=25.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-19023.380 grad(E)=0.600 E(BOND)=610.077 E(ANGL)=234.308 | | E(DIHE)=2211.995 E(IMPR)=60.664 E(VDW )=1878.874 E(ELEC)=-24046.748 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=25.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-19023.981 grad(E)=0.494 E(BOND)=609.818 E(ANGL)=234.224 | | E(DIHE)=2211.951 E(IMPR)=60.507 E(VDW )=1879.818 E(ELEC)=-24047.835 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=25.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-19023.982 grad(E)=0.518 E(BOND)=609.812 E(ANGL)=234.224 | | E(DIHE)=2211.949 E(IMPR)=60.515 E(VDW )=1879.867 E(ELEC)=-24047.891 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=25.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-19024.582 grad(E)=0.367 E(BOND)=609.767 E(ANGL)=234.308 | | E(DIHE)=2211.991 E(IMPR)=60.322 E(VDW )=1880.556 E(ELEC)=-24049.082 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=25.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-19024.673 grad(E)=0.488 E(BOND)=609.821 E(ANGL)=234.408 | | E(DIHE)=2212.018 E(IMPR)=60.312 E(VDW )=1880.956 E(ELEC)=-24049.761 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=25.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-19025.235 grad(E)=0.644 E(BOND)=609.901 E(ANGL)=234.084 | | E(DIHE)=2212.014 E(IMPR)=60.358 E(VDW )=1881.887 E(ELEC)=-24051.080 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=25.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-19025.239 grad(E)=0.590 E(BOND)=609.880 E(ANGL)=234.102 | | E(DIHE)=2212.014 E(IMPR)=60.330 E(VDW )=1881.809 E(ELEC)=-24050.972 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=25.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-19025.644 grad(E)=0.672 E(BOND)=610.041 E(ANGL)=233.674 | | E(DIHE)=2211.987 E(IMPR)=60.368 E(VDW )=1882.571 E(ELEC)=-24051.937 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=25.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-19025.679 grad(E)=0.508 E(BOND)=609.983 E(ANGL)=233.754 | | E(DIHE)=2211.992 E(IMPR)=60.275 E(VDW )=1882.400 E(ELEC)=-24051.724 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=25.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-19026.154 grad(E)=0.371 E(BOND)=610.040 E(ANGL)=233.507 | | E(DIHE)=2212.003 E(IMPR)=60.192 E(VDW )=1882.730 E(ELEC)=-24052.298 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=25.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-19026.288 grad(E)=0.525 E(BOND)=610.186 E(ANGL)=233.343 | | E(DIHE)=2212.015 E(IMPR)=60.228 E(VDW )=1883.028 E(ELEC)=-24052.803 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=25.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-19026.586 grad(E)=0.876 E(BOND)=610.731 E(ANGL)=233.342 | | E(DIHE)=2211.957 E(IMPR)=60.457 E(VDW )=1883.618 E(ELEC)=-24054.451 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=25.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-19026.691 grad(E)=0.553 E(BOND)=610.513 E(ANGL)=233.321 | | E(DIHE)=2211.976 E(IMPR)=60.235 E(VDW )=1883.415 E(ELEC)=-24053.895 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=25.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-19027.191 grad(E)=0.429 E(BOND)=610.905 E(ANGL)=233.413 | | E(DIHE)=2211.964 E(IMPR)=60.116 E(VDW )=1883.847 E(ELEC)=-24055.210 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=25.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-19027.223 grad(E)=0.533 E(BOND)=611.063 E(ANGL)=233.465 | | E(DIHE)=2211.961 E(IMPR)=60.139 E(VDW )=1883.988 E(ELEC)=-24055.629 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=25.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-19027.684 grad(E)=0.604 E(BOND)=611.359 E(ANGL)=233.605 | | E(DIHE)=2211.979 E(IMPR)=59.991 E(VDW )=1884.575 E(ELEC)=-24057.025 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=25.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-19027.688 grad(E)=0.553 E(BOND)=611.326 E(ANGL)=233.588 | | E(DIHE)=2211.978 E(IMPR)=59.976 E(VDW )=1884.525 E(ELEC)=-24056.909 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=25.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-19028.185 grad(E)=0.437 E(BOND)=611.316 E(ANGL)=233.595 | | E(DIHE)=2211.927 E(IMPR)=59.894 E(VDW )=1885.029 E(ELEC)=-24057.805 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=25.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-19028.187 grad(E)=0.466 E(BOND)=611.324 E(ANGL)=233.602 | | E(DIHE)=2211.923 E(IMPR)=59.905 E(VDW )=1885.067 E(ELEC)=-24057.871 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=25.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-19028.665 grad(E)=0.354 E(BOND)=611.041 E(ANGL)=233.472 | | E(DIHE)=2211.980 E(IMPR)=59.824 E(VDW )=1885.399 E(ELEC)=-24058.218 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=25.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-19028.730 grad(E)=0.475 E(BOND)=610.945 E(ANGL)=233.440 | | E(DIHE)=2212.012 E(IMPR)=59.869 E(VDW )=1885.578 E(ELEC)=-24058.398 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=25.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-19029.118 grad(E)=0.685 E(BOND)=610.755 E(ANGL)=233.370 | | E(DIHE)=2212.056 E(IMPR)=59.916 E(VDW )=1886.241 E(ELEC)=-24059.252 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=25.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-19029.152 grad(E)=0.523 E(BOND)=610.770 E(ANGL)=233.368 | | E(DIHE)=2212.046 E(IMPR)=59.835 E(VDW )=1886.092 E(ELEC)=-24059.064 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=25.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-19029.543 grad(E)=0.504 E(BOND)=610.746 E(ANGL)=233.439 | | E(DIHE)=2211.983 E(IMPR)=59.865 E(VDW )=1886.661 E(ELEC)=-24060.022 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=25.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-19029.545 grad(E)=0.469 E(BOND)=610.741 E(ANGL)=233.430 | | E(DIHE)=2211.987 E(IMPR)=59.844 E(VDW )=1886.621 E(ELEC)=-24059.955 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=25.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-19029.982 grad(E)=0.366 E(BOND)=610.684 E(ANGL)=233.522 | | E(DIHE)=2211.954 E(IMPR)=59.810 E(VDW )=1887.040 E(ELEC)=-24060.751 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=25.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-19030.039 grad(E)=0.498 E(BOND)=610.700 E(ANGL)=233.600 | | E(DIHE)=2211.938 E(IMPR)=59.873 E(VDW )=1887.260 E(ELEC)=-24061.160 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=25.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-19030.323 grad(E)=0.732 E(BOND)=610.458 E(ANGL)=233.632 | | E(DIHE)=2211.989 E(IMPR)=59.950 E(VDW )=1887.961 E(ELEC)=-24061.982 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=25.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-19030.385 grad(E)=0.497 E(BOND)=610.505 E(ANGL)=233.605 | | E(DIHE)=2211.973 E(IMPR)=59.827 E(VDW )=1887.750 E(ELEC)=-24061.738 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=25.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-19030.788 grad(E)=0.404 E(BOND)=610.256 E(ANGL)=233.503 | | E(DIHE)=2211.970 E(IMPR)=59.729 E(VDW )=1888.245 E(ELEC)=-24062.118 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=25.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-19030.799 grad(E)=0.470 E(BOND)=610.225 E(ANGL)=233.495 | | E(DIHE)=2211.969 E(IMPR)=59.744 E(VDW )=1888.341 E(ELEC)=-24062.190 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=25.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-19031.135 grad(E)=0.530 E(BOND)=610.276 E(ANGL)=233.364 | | E(DIHE)=2211.914 E(IMPR)=59.802 E(VDW )=1888.806 E(ELEC)=-24062.882 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=25.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-19031.137 grad(E)=0.492 E(BOND)=610.268 E(ANGL)=233.370 | | E(DIHE)=2211.918 E(IMPR)=59.781 E(VDW )=1888.773 E(ELEC)=-24062.832 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=25.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-19031.566 grad(E)=0.327 E(BOND)=610.632 E(ANGL)=233.340 | | E(DIHE)=2211.889 E(IMPR)=59.731 E(VDW )=1889.146 E(ELEC)=-24063.878 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=25.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-19031.599 grad(E)=0.404 E(BOND)=610.800 E(ANGL)=233.354 | | E(DIHE)=2211.880 E(IMPR)=59.767 E(VDW )=1889.285 E(ELEC)=-24064.260 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=25.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-19032.009 grad(E)=0.321 E(BOND)=611.162 E(ANGL)=233.333 | | E(DIHE)=2211.847 E(IMPR)=59.787 E(VDW )=1889.617 E(ELEC)=-24065.277 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-19032.062 grad(E)=0.431 E(BOND)=611.400 E(ANGL)=233.355 | | E(DIHE)=2211.832 E(IMPR)=59.856 E(VDW )=1889.791 E(ELEC)=-24065.797 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=25.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-19032.282 grad(E)=0.752 E(BOND)=611.579 E(ANGL)=233.350 | | E(DIHE)=2211.763 E(IMPR)=59.982 E(VDW )=1890.158 E(ELEC)=-24066.583 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=25.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-19032.366 grad(E)=0.476 E(BOND)=611.489 E(ANGL)=233.333 | | E(DIHE)=2211.786 E(IMPR)=59.832 E(VDW )=1890.030 E(ELEC)=-24066.313 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=25.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-19032.724 grad(E)=0.355 E(BOND)=611.398 E(ANGL)=233.305 | | E(DIHE)=2211.756 E(IMPR)=59.695 E(VDW )=1890.206 E(ELEC)=-24066.558 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=25.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-19032.736 grad(E)=0.418 E(BOND)=611.395 E(ANGL)=233.311 | | E(DIHE)=2211.750 E(IMPR)=59.700 E(VDW )=1890.246 E(ELEC)=-24066.611 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=25.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-19033.060 grad(E)=0.397 E(BOND)=611.317 E(ANGL)=233.250 | | E(DIHE)=2211.697 E(IMPR)=59.725 E(VDW )=1890.356 E(ELEC)=-24066.876 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=25.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-19033.071 grad(E)=0.470 E(BOND)=611.314 E(ANGL)=233.245 | | E(DIHE)=2211.685 E(IMPR)=59.764 E(VDW )=1890.381 E(ELEC)=-24066.933 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=25.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-19033.376 grad(E)=0.467 E(BOND)=611.340 E(ANGL)=233.267 | | E(DIHE)=2211.679 E(IMPR)=59.748 E(VDW )=1890.517 E(ELEC)=-24067.403 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=25.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-19033.379 grad(E)=0.427 E(BOND)=611.332 E(ANGL)=233.262 | | E(DIHE)=2211.679 E(IMPR)=59.732 E(VDW )=1890.505 E(ELEC)=-24067.364 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=25.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-19033.686 grad(E)=0.355 E(BOND)=611.309 E(ANGL)=233.301 | | E(DIHE)=2211.681 E(IMPR)=59.674 E(VDW )=1890.596 E(ELEC)=-24067.749 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=25.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-19033.708 grad(E)=0.449 E(BOND)=611.321 E(ANGL)=233.328 | | E(DIHE)=2211.682 E(IMPR)=59.701 E(VDW )=1890.630 E(ELEC)=-24067.883 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=25.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-19033.980 grad(E)=0.507 E(BOND)=611.144 E(ANGL)=233.312 | | E(DIHE)=2211.587 E(IMPR)=59.782 E(VDW )=1890.701 E(ELEC)=-24068.078 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=25.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-19033.989 grad(E)=0.428 E(BOND)=611.161 E(ANGL)=233.308 | | E(DIHE)=2211.601 E(IMPR)=59.737 E(VDW )=1890.689 E(ELEC)=-24068.049 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=25.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-19034.325 grad(E)=0.293 E(BOND)=610.850 E(ANGL)=233.143 | | E(DIHE)=2211.558 E(IMPR)=59.649 E(VDW )=1890.704 E(ELEC)=-24067.835 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=25.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-19034.366 grad(E)=0.374 E(BOND)=610.733 E(ANGL)=233.085 | | E(DIHE)=2211.538 E(IMPR)=59.661 E(VDW )=1890.714 E(ELEC)=-24067.728 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=25.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.354 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.244 E(NOE)= 2.984 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 1 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 1 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.778 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.128 E(NOE)= 0.817 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.571 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.181 E(NOE)= 1.636 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.837 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.077 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.127 E(NOE)= 0.807 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.082 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.192 E(NOE)= 1.853 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.923 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.123 E(NOE)= 0.755 ========== spectrum 1 restraint 230 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.476 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.176 E(NOE)= 1.548 ========== spectrum 1 restraint 545 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 3.939 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 576 ========== set-i-atoms 59 ILE HA set-j-atoms 63 LYS HN R= 4.192 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.122 E(NOE)= 0.740 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.354 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.244 E(NOE)= 2.984 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.455 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.099 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.179 E(NOE)= 1.606 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.378 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 649 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB2 R= 4.952 NOE= 0.00 (- 0.00/+ 4.85) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.590 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.150 E(NOE)= 1.125 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 15 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 15 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.211951E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 122 overall scale = 200.0000 Number of dihedral angle restraints= 122 Number of violations greater than 5.000: 0 RMS deviation= 0.553 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.552848 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 58 CA | 58 CB ) 1.584 1.530 0.054 0.734 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191602E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 N | 4 CA | 4 HA ) 102.652 108.051 -5.398 0.444 50.000 ( 4 CA | 4 CB | 4 HB ) 100.511 108.278 -7.767 0.919 50.000 ( 5 N | 5 CA | 5 C ) 105.499 111.140 -5.640 2.423 250.000 ( 4 C | 5 N | 5 CA ) 128.068 121.654 6.414 3.133 250.000 ( 4 C | 5 N | 5 HN ) 111.027 119.249 -8.222 1.030 50.000 ( 13 HH11| 13 NH1 | 13 HH12) 113.768 120.002 -6.234 0.592 50.000 ( 13 HH21| 13 NH2 | 13 HH22) 114.881 120.002 -5.120 0.399 50.000 ( 34 HN | 34 N | 34 CA ) 113.904 119.237 -5.333 0.433 50.000 ( 34 CB | 34 CG | 34 HG ) 102.945 109.249 -6.303 0.605 50.000 ( 47 N | 47 CA | 47 C ) 105.756 111.140 -5.384 2.207 250.000 ( 52 CA | 52 CB | 52 HB ) 102.840 108.278 -5.437 0.450 50.000 ( 52 HB | 52 CB | 52 OG1 ) 114.164 108.693 5.471 0.456 50.000 ( 58 N | 58 CA | 58 C ) 104.934 111.140 -6.205 2.932 250.000 ( 63 HN | 63 N | 63 CA ) 112.612 119.237 -6.625 0.668 50.000 ( 62 C | 63 N | 63 HN ) 126.200 119.249 6.951 0.736 50.000 ( 75 CD | 75 NE | 75 HE ) 112.507 118.099 -5.592 0.476 50.000 ( 78 N | 78 CA | 78 HA ) 100.983 108.051 -7.068 0.761 50.000 ( 78 HA | 78 CA | 78 C ) 101.940 108.991 -7.052 0.757 50.000 ( 78 CB | 78 CA | 78 C ) 114.499 109.075 5.424 2.240 250.000 ( 81 HN | 81 N | 81 CA ) 112.548 119.237 -6.689 0.681 50.000 ( 89 HE2 | 89 NE2 | 89 CE1 ) 119.052 125.190 -6.138 0.574 50.000 ( 90 HA | 90 CA | 90 C ) 103.769 108.991 -5.222 0.415 50.000 ( 91 CA | 91 CB | 91 HB ) 103.111 108.278 -5.166 0.407 50.000 ( 93 N | 93 CA | 93 C ) 106.048 111.140 -5.092 1.974 250.000 ( 95 N | 95 CA | 95 HA ) 116.252 111.098 5.154 0.405 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.107 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10734 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) -173.732 180.000 -6.268 1.197 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.874 180.000 5.126 0.800 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) 173.489 180.000 6.511 1.291 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.676 180.000 -6.324 1.218 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 166.249 180.000 13.751 5.760 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -172.902 180.000 -7.098 1.535 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.954 180.000 -7.046 1.512 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.229 180.000 -5.771 1.015 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -173.771 180.000 -6.229 1.182 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -172.777 180.000 -7.223 1.589 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 174.913 180.000 5.087 0.788 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) -174.460 180.000 -5.540 0.935 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.853 180.000 -5.147 0.807 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -173.498 180.000 -6.502 1.288 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 171.793 180.000 8.207 2.052 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.942 180.000 -5.058 0.779 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.517 180.000 5.483 0.916 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) 174.632 180.000 5.368 0.878 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.104 180.000 6.896 1.448 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.414 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41376 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5030 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5030 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8995 exclusions, 4145 interactions(1-4) and 4850 GB exclusions NBONDS: found 157127 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3403.598 grad(E)=3.017 E(BOND)=51.542 E(ANGL)=189.110 | | E(DIHE)=442.308 E(IMPR)=59.661 E(VDW )=-359.347 E(ELEC)=-3814.501 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=25.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1586 atoms have been selected out of 5030 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_14.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 5030 current= 0 HEAP: maximum use= 2545669 current use= 822672 X-PLOR: total CPU time= 1929.7000 s X-PLOR: entry time at 02:10:43 12-Jan-04 X-PLOR: exit time at 02:42:54 12-Jan-04