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 08:11:46 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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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_18.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1785.07 COOR>REMARK E-NOE_restraints: 18.473 COOR>REMARK E-CDIH_restraints: 0.37442 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.808995E-02 COOR>REMARK RMS-CDIH_restraints: 0.224444 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 2 14 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 08:19:50 created by user: COOR>ATOM 1 HA GLU 1 2.742 -0.849 -1.225 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.137 -0.143 -2.447 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.972000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.745000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.926000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.234000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.934000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.750000 X-PLOR>evaluate ($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= 1691(MAXA= 36000) NBOND= 1668(MAXB= 36000) NTHETA= 2960(MAXT= 36000) NGRP= 138(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= 2339(MAXA= 36000) NBOND= 2100(MAXB= 36000) NTHETA= 3176(MAXT= 36000) NGRP= 354(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= 1805(MAXA= 36000) NBOND= 1744(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 176(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= 2453(MAXA= 36000) NBOND= 2176(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 392(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= 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= 1961(MAXA= 36000) NBOND= 1848(MAXB= 36000) NTHETA= 3050(MAXT= 36000) NGRP= 228(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= 2609(MAXA= 36000) NBOND= 2280(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 444(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= 2156(MAXA= 36000) NBOND= 1978(MAXB= 36000) NTHETA= 3115(MAXT= 36000) NGRP= 293(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= 2804(MAXA= 36000) NBOND= 2410(MAXB= 36000) NTHETA= 3331(MAXT= 36000) NGRP= 509(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= 2210(MAXA= 36000) NBOND= 2014(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 311(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= 2858(MAXA= 36000) NBOND= 2446(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 527(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= 2210(MAXA= 36000) NBOND= 2014(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 311(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= 2858(MAXA= 36000) NBOND= 2446(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 527(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= 2219(MAXA= 36000) NBOND= 2020(MAXB= 36000) NTHETA= 3136(MAXT= 36000) NGRP= 314(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= 2867(MAXA= 36000) NBOND= 2452(MAXB= 36000) NTHETA= 3352(MAXT= 36000) NGRP= 530(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= 2282(MAXA= 36000) NBOND= 2062(MAXB= 36000) NTHETA= 3157(MAXT= 36000) NGRP= 335(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= 2930(MAXA= 36000) NBOND= 2494(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 551(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= 2315(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 346(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= 2963(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 562(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= 2315(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 346(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= 2963(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 562(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= 2315(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 346(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= 2963(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 562(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= 2315(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 346(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= 2963(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 562(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= 2315(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 346(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= 2963(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 562(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= 2315(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 346(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= 2963(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 562(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= 2498(MAXA= 36000) NBOND= 2206(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 407(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= 3146(MAXA= 36000) NBOND= 2638(MAXB= 36000) NTHETA= 3445(MAXT= 36000) NGRP= 623(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= 2714(MAXA= 36000) NBOND= 2350(MAXB= 36000) NTHETA= 3301(MAXT= 36000) NGRP= 479(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= 3362(MAXA= 36000) NBOND= 2782(MAXB= 36000) NTHETA= 3517(MAXT= 36000) NGRP= 695(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 3440(MAXA= 36000) NBOND= 2834(MAXB= 36000) NTHETA= 3543(MAXT= 36000) NGRP= 721(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 3440(MAXA= 36000) NBOND= 2834(MAXB= 36000) NTHETA= 3543(MAXT= 36000) NGRP= 721(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= 2990(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 571(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= 3638(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 787(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= 3011(MAXA= 36000) NBOND= 2548(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 578(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= 3659(MAXA= 36000) NBOND= 2980(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 794(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= 3206(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 643(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= 3854(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 859(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= 3206(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 643(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= 3854(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 859(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= 3272(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3487(MAXT= 36000) NGRP= 665(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3491(MAXA= 36000) NBOND= 2868(MAXB= 36000) NTHETA= 3560(MAXT= 36000) NGRP= 738(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= 4139(MAXA= 36000) NBOND= 3300(MAXB= 36000) NTHETA= 3776(MAXT= 36000) NGRP= 954(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= 3713(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 812(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= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(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= 3713(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 812(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= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(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= 3713(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 812(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= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(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= 3716(MAXA= 36000) NBOND= 3018(MAXB= 36000) NTHETA= 3635(MAXT= 36000) NGRP= 813(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= 4364(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 1029(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= 3728(MAXA= 36000) NBOND= 3026(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 817(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= 4376(MAXA= 36000) NBOND= 3458(MAXB= 36000) NTHETA= 3855(MAXT= 36000) NGRP= 1033(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= 3728(MAXA= 36000) NBOND= 3026(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 817(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= 4376(MAXA= 36000) NBOND= 3458(MAXB= 36000) NTHETA= 3855(MAXT= 36000) NGRP= 1033(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= 3731(MAXA= 36000) NBOND= 3028(MAXB= 36000) NTHETA= 3640(MAXT= 36000) NGRP= 818(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= 4379(MAXA= 36000) NBOND= 3460(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 1034(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= 3872(MAXA= 36000) NBOND= 3122(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 865(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= 4520(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 1081(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= 3872(MAXA= 36000) NBOND= 3122(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 865(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= 4520(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 1081(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= 3899(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 874(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= 4547(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 1090(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= 4106(MAXA= 36000) NBOND= 3278(MAXB= 36000) NTHETA= 3765(MAXT= 36000) NGRP= 943(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= 4754(MAXA= 36000) NBOND= 3710(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1159(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= 4304(MAXA= 36000) NBOND= 3410(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 1009(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= 4952(MAXA= 36000) NBOND= 3842(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 1225(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= 4307(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 1010(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= 4955(MAXA= 36000) NBOND= 3844(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1226(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= 4307(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 1010(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= 4955(MAXA= 36000) NBOND= 3844(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1226(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= 4490(MAXA= 36000) NBOND= 3534(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 1071(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= 5138(MAXA= 36000) NBOND= 3966(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1287(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= 4700(MAXA= 36000) NBOND= 3674(MAXB= 36000) NTHETA= 3963(MAXT= 36000) NGRP= 1141(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= 5348(MAXA= 36000) NBOND= 4106(MAXB= 36000) NTHETA= 4179(MAXT= 36000) NGRP= 1357(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= 4706(MAXA= 36000) NBOND= 3678(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1143(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= 5354(MAXA= 36000) NBOND= 4110(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1359(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= 4706(MAXA= 36000) NBOND= 3678(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1143(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= 5354(MAXA= 36000) NBOND= 4110(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1359(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= 4706(MAXA= 36000) NBOND= 3678(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1143(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= 5354(MAXA= 36000) NBOND= 4110(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1359(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= 4730(MAXA= 36000) NBOND= 3694(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1151(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= 5378(MAXA= 36000) NBOND= 4126(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 1367(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= 4730(MAXA= 36000) NBOND= 3694(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1151(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= 5378(MAXA= 36000) NBOND= 4126(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 1367(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= 4730(MAXA= 36000) NBOND= 3694(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1151(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= 5378(MAXA= 36000) NBOND= 4126(MAXB= 36000) NTHETA= 4189(MAXT= 36000) NGRP= 1367(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= 4733(MAXA= 36000) NBOND= 3696(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1152(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= 5381(MAXA= 36000) NBOND= 4128(MAXB= 36000) NTHETA= 4190(MAXT= 36000) NGRP= 1368(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= 4742(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1155(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= 5390(MAXA= 36000) NBOND= 4134(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1371(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= 4742(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1155(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= 5390(MAXA= 36000) NBOND= 4134(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1371(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= 4742(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1155(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= 5390(MAXA= 36000) NBOND= 4134(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1371(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= 4760(MAXA= 36000) NBOND= 3714(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1161(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= 5408(MAXA= 36000) NBOND= 4146(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 1377(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= 4826(MAXA= 36000) NBOND= 3758(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 1183(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= 5474(MAXA= 36000) NBOND= 4190(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 1399(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= 4826(MAXA= 36000) NBOND= 3758(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 1183(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= 5474(MAXA= 36000) NBOND= 4190(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 1399(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= 4826(MAXA= 36000) NBOND= 3758(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 1183(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= 5474(MAXA= 36000) NBOND= 4190(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 1399(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= 4826(MAXA= 36000) NBOND= 3758(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 1183(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= 5474(MAXA= 36000) NBOND= 4190(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 1399(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= 4829(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1184(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= 5477(MAXA= 36000) NBOND= 4192(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 1400(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= 4829(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1184(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= 5477(MAXA= 36000) NBOND= 4192(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 1400(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= 4829(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1184(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= 5477(MAXA= 36000) NBOND= 4192(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 1400(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= 4829(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1184(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= 5477(MAXA= 36000) NBOND= 4192(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 1400(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= 4829(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1184(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= 5477(MAXA= 36000) NBOND= 4192(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 1400(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= 4829(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1184(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= 4829(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1184(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 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 3 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN: 2 atoms have been selected out of 4829 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 4829 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4829 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 4829 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4829 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4829 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4829 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3243 atoms have been selected out of 4829 SELRPN: 3243 atoms have been selected out of 4829 SELRPN: 3243 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4829 SELRPN: 1586 atoms have been selected out of 4829 SELRPN: 1586 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9729 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12238 exclusions, 4145 interactions(1-4) and 8093 GB exclusions NBONDS: found 461439 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9166.939 grad(E)=13.043 E(BOND)=84.592 E(ANGL)=159.881 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=831.175 E(ELEC)=-11009.852 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9254.750 grad(E)=11.646 E(BOND)=89.546 E(ANGL)=167.058 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=822.671 E(ELEC)=-11101.290 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9372.896 grad(E)=11.226 E(BOND)=170.164 E(ANGL)=280.066 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=797.367 E(ELEC)=-11387.758 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9528.899 grad(E)=10.078 E(BOND)=286.952 E(ANGL)=208.769 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=776.090 E(ELEC)=-11567.975 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9593.470 grad(E)=10.457 E(BOND)=497.169 E(ANGL)=167.533 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=753.768 E(ELEC)=-11779.206 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9815.378 grad(E)=10.044 E(BOND)=534.892 E(ANGL)=170.304 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=751.562 E(ELEC)=-12039.402 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9959.708 grad(E)=11.977 E(BOND)=829.419 E(ANGL)=193.441 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=762.631 E(ELEC)=-12512.463 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-10299.842 grad(E)=14.629 E(BOND)=700.172 E(ANGL)=254.644 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=806.655 E(ELEC)=-12828.578 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10301.780 grad(E)=14.020 E(BOND)=699.807 E(ANGL)=236.523 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=801.331 E(ELEC)=-12806.707 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10670.212 grad(E)=12.374 E(BOND)=666.271 E(ANGL)=231.279 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=847.212 E(ELEC)=-13182.238 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10671.061 grad(E)=12.122 E(BOND)=662.075 E(ANGL)=221.386 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=843.823 E(ELEC)=-13165.610 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10829.797 grad(E)=10.711 E(BOND)=423.993 E(ANGL)=202.466 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=839.339 E(ELEC)=-13062.860 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10833.996 grad(E)=10.170 E(BOND)=446.868 E(ANGL)=189.399 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=839.680 E(ELEC)=-13077.208 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10906.462 grad(E)=9.568 E(BOND)=360.493 E(ANGL)=171.367 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=837.706 E(ELEC)=-13043.293 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10918.193 grad(E)=9.926 E(BOND)=324.080 E(ANGL)=176.630 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=836.929 E(ELEC)=-13023.097 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461521 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10975.125 grad(E)=10.152 E(BOND)=263.741 E(ANGL)=240.482 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=824.281 E(ELEC)=-13070.894 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10975.936 grad(E)=9.942 E(BOND)=268.875 E(ANGL)=228.284 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=825.470 E(ELEC)=-13065.829 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11066.133 grad(E)=9.761 E(BOND)=228.287 E(ANGL)=221.793 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=816.411 E(ELEC)=-13099.889 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-11132.520 grad(E)=10.680 E(BOND)=235.997 E(ANGL)=217.868 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=808.279 E(ELEC)=-13161.928 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11310.491 grad(E)=11.013 E(BOND)=343.206 E(ANGL)=193.488 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=778.598 E(ELEC)=-13393.048 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11314.255 grad(E)=11.480 E(BOND)=371.663 E(ANGL)=202.949 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=775.820 E(ELEC)=-13431.952 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11404.984 grad(E)=10.788 E(BOND)=689.194 E(ANGL)=200.035 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=743.899 E(ELEC)=-13805.377 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11436.908 grad(E)=9.628 E(BOND)=550.573 E(ANGL)=173.536 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=751.884 E(ELEC)=-13680.166 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11477.943 grad(E)=9.429 E(BOND)=494.379 E(ANGL)=172.130 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=748.964 E(ELEC)=-13660.681 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-11515.218 grad(E)=9.912 E(BOND)=413.139 E(ANGL)=179.255 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=743.655 E(ELEC)=-13618.532 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11555.002 grad(E)=10.944 E(BOND)=353.142 E(ANGL)=233.428 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=755.042 E(ELEC)=-13663.878 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11568.795 grad(E)=9.869 E(BOND)=366.828 E(ANGL)=195.680 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=750.395 E(ELEC)=-13648.963 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11629.501 grad(E)=9.805 E(BOND)=345.705 E(ANGL)=204.166 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=766.392 E(ELEC)=-13713.028 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11641.694 grad(E)=10.218 E(BOND)=351.003 E(ANGL)=218.059 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=781.785 E(ELEC)=-13759.806 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11682.164 grad(E)=10.397 E(BOND)=324.406 E(ANGL)=191.318 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=792.948 E(ELEC)=-13758.101 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11691.494 grad(E)=9.608 E(BOND)=329.177 E(ANGL)=181.487 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=789.173 E(ELEC)=-13758.596 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11733.761 grad(E)=9.411 E(BOND)=338.393 E(ANGL)=177.485 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=793.070 E(ELEC)=-13809.973 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-11798.939 grad(E)=10.233 E(BOND)=437.805 E(ANGL)=198.445 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=815.309 E(ELEC)=-14017.762 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461914 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11846.823 grad(E)=11.317 E(BOND)=606.781 E(ANGL)=226.400 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=864.643 E(ELEC)=-14311.912 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11870.610 grad(E)=10.069 E(BOND)=525.567 E(ANGL)=195.408 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=842.266 E(ELEC)=-14201.115 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11964.173 grad(E)=9.613 E(BOND)=425.385 E(ANGL)=174.973 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=868.638 E(ELEC)=-14200.434 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-11974.344 grad(E)=10.048 E(BOND)=398.721 E(ANGL)=177.794 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=882.338 E(ELEC)=-14200.462 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-12015.099 grad(E)=10.704 E(BOND)=352.924 E(ANGL)=231.710 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=908.412 E(ELEC)=-14275.410 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-12035.983 grad(E)=9.724 E(BOND)=354.161 E(ANGL)=192.526 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=898.040 E(ELEC)=-14247.975 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12075.858 grad(E)=9.574 E(BOND)=292.200 E(ANGL)=193.311 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=873.990 E(ELEC)=-14202.623 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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 | ------------------------------------------------------------------------------- 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 4829 X-PLOR> vector do (refx=x) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refy=y) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refz=z) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1860 atoms have been selected out of 4829 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4829 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4829 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4829 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4829 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4829 SELRPN: 0 atoms have been selected out of 4829 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14487 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12238 exclusions, 4145 interactions(1-4) and 8093 GB exclusions NBONDS: found 461974 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 =-12075.858 grad(E)=9.574 E(BOND)=292.200 E(ANGL)=193.311 | | E(DIHE)=722.644 E(IMPR)=25.774 E(VDW )=873.990 E(ELEC)=-14202.623 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=18.473 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12085.698 grad(E)=9.269 E(BOND)=287.061 E(ANGL)=191.788 | | E(DIHE)=722.587 E(IMPR)=25.572 E(VDW )=872.645 E(ELEC)=-14204.125 | | E(HARM)=0.001 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=18.413 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-12159.861 grad(E)=6.727 E(BOND)=252.953 E(ANGL)=179.852 | | E(DIHE)=722.082 E(IMPR)=23.916 E(VDW )=860.774 E(ELEC)=-14217.645 | | E(HARM)=0.066 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=17.877 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12232.431 grad(E)=5.310 E(BOND)=259.293 E(ANGL)=164.270 | | E(DIHE)=720.894 E(IMPR)=20.943 E(VDW )=834.303 E(ELEC)=-14249.638 | | E(HARM)=0.647 E(CDIH)=0.211 E(NCS )=0.000 E(NOE )=16.648 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12314.535 grad(E)=4.092 E(BOND)=265.179 E(ANGL)=148.968 | | E(DIHE)=719.671 E(IMPR)=18.491 E(VDW )=805.915 E(ELEC)=-14289.170 | | E(HARM)=1.138 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=14.895 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12360.524 grad(E)=6.181 E(BOND)=354.875 E(ANGL)=134.265 | | E(DIHE)=716.768 E(IMPR)=52.099 E(VDW )=748.895 E(ELEC)=-14384.091 | | E(HARM)=3.866 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=11.202 | | 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= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-12432.171 grad(E)=7.052 E(BOND)=439.331 E(ANGL)=129.438 | | E(DIHE)=712.890 E(IMPR)=85.029 E(VDW )=688.047 E(ELEC)=-14509.726 | | E(HARM)=12.117 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=6.820 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-12439.364 grad(E)=4.571 E(BOND)=373.209 E(ANGL)=121.224 | | E(DIHE)=714.386 E(IMPR)=85.212 E(VDW )=708.302 E(ELEC)=-14460.848 | | E(HARM)=8.129 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=8.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-12528.283 grad(E)=3.355 E(BOND)=344.456 E(ANGL)=122.695 | | E(DIHE)=712.615 E(IMPR)=71.003 E(VDW )=690.186 E(ELEC)=-14490.094 | | E(HARM)=11.365 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=7.371 | | 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= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-12546.699 grad(E)=5.027 E(BOND)=358.007 E(ANGL)=128.499 | | E(DIHE)=711.376 E(IMPR)=63.874 E(VDW )=679.113 E(ELEC)=-14510.560 | | E(HARM)=14.272 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=6.834 | | 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= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-12643.981 grad(E)=5.093 E(BOND)=324.788 E(ANGL)=148.098 | | E(DIHE)=707.355 E(IMPR)=51.860 E(VDW )=647.668 E(ELEC)=-14557.617 | | E(HARM)=25.912 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(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 =-12644.978 grad(E)=4.586 E(BOND)=320.938 E(ANGL)=144.674 | | E(DIHE)=707.710 E(IMPR)=52.413 E(VDW )=650.150 E(ELEC)=-14553.340 | | E(HARM)=24.624 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=5.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12723.139 grad(E)=4.194 E(BOND)=289.594 E(ANGL)=160.749 | | E(DIHE)=704.677 E(IMPR)=50.147 E(VDW )=623.471 E(ELEC)=-14596.306 | | E(HARM)=37.289 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=5.496 | | E(COUP)=0.000 E(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 =-12723.202 grad(E)=4.077 E(BOND)=288.789 E(ANGL)=159.983 | | E(DIHE)=704.758 E(IMPR)=50.131 E(VDW )=624.135 E(ELEC)=-14595.129 | | E(HARM)=36.889 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=5.505 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12792.029 grad(E)=3.343 E(BOND)=279.607 E(ANGL)=167.577 | | E(DIHE)=702.653 E(IMPR)=52.395 E(VDW )=604.875 E(ELEC)=-14654.852 | | E(HARM)=49.170 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=5.125 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12792.855 grad(E)=3.725 E(BOND)=284.166 E(ANGL)=169.694 | | E(DIHE)=702.407 E(IMPR)=52.830 E(VDW )=602.775 E(ELEC)=-14662.107 | | E(HARM)=50.862 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=5.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-12850.790 grad(E)=3.598 E(BOND)=279.738 E(ANGL)=168.389 | | E(DIHE)=700.902 E(IMPR)=55.049 E(VDW )=593.865 E(ELEC)=-14715.751 | | E(HARM)=60.390 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=5.268 | | E(COUP)=0.000 E(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 =-12851.090 grad(E)=3.846 E(BOND)=282.404 E(ANGL)=169.077 | | E(DIHE)=700.790 E(IMPR)=55.262 E(VDW )=593.300 E(ELEC)=-14719.891 | | E(HARM)=61.222 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=5.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12905.225 grad(E)=3.639 E(BOND)=284.905 E(ANGL)=160.034 | | E(DIHE)=700.730 E(IMPR)=56.317 E(VDW )=591.862 E(ELEC)=-14776.865 | | E(HARM)=70.562 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=5.946 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12905.516 grad(E)=3.380 E(BOND)=281.895 E(ANGL)=159.755 | | E(DIHE)=700.730 E(IMPR)=56.220 E(VDW )=591.854 E(ELEC)=-14772.975 | | E(HARM)=69.837 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=5.893 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12955.433 grad(E)=2.980 E(BOND)=295.269 E(ANGL)=152.210 | | E(DIHE)=700.193 E(IMPR)=58.376 E(VDW )=591.219 E(ELEC)=-14839.709 | | E(HARM)=79.503 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=6.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-12956.237 grad(E)=3.383 E(BOND)=302.080 E(ANGL)=152.256 | | E(DIHE)=700.120 E(IMPR)=58.727 E(VDW )=591.275 E(ELEC)=-14849.335 | | E(HARM)=81.050 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=6.134 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13008.355 grad(E)=3.460 E(BOND)=333.767 E(ANGL)=146.330 | | E(DIHE)=698.380 E(IMPR)=60.545 E(VDW )=588.635 E(ELEC)=-14938.467 | | E(HARM)=95.412 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=6.066 | | E(COUP)=0.000 E(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 =-13008.426 grad(E)=3.590 E(BOND)=336.437 E(ANGL)=146.437 | | E(DIHE)=698.315 E(IMPR)=60.634 E(VDW )=588.583 E(ELEC)=-14941.899 | | E(HARM)=96.019 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=6.071 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13059.298 grad(E)=3.495 E(BOND)=350.733 E(ANGL)=140.851 | | E(DIHE)=697.778 E(IMPR)=62.435 E(VDW )=591.452 E(ELEC)=-15021.928 | | E(HARM)=111.951 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=6.534 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-13059.344 grad(E)=3.397 E(BOND)=349.181 E(ANGL)=140.738 | | E(DIHE)=697.791 E(IMPR)=62.366 E(VDW )=591.327 E(ELEC)=-15019.589 | | E(HARM)=111.440 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=6.513 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13106.036 grad(E)=3.086 E(BOND)=325.079 E(ANGL)=142.684 | | E(DIHE)=697.577 E(IMPR)=62.845 E(VDW )=595.664 E(ELEC)=-15061.928 | | E(HARM)=123.968 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=7.154 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13106.222 grad(E)=3.267 E(BOND)=325.664 E(ANGL)=143.333 | | E(DIHE)=697.566 E(IMPR)=62.907 E(VDW )=596.037 E(ELEC)=-15064.779 | | E(HARM)=124.895 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=7.209 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13145.218 grad(E)=3.443 E(BOND)=296.572 E(ANGL)=146.985 | | E(DIHE)=696.282 E(IMPR)=63.343 E(VDW )=599.099 E(ELEC)=-15094.685 | | E(HARM)=138.299 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=7.539 | | 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= -0.0001 ----------------------- | Etotal =-13145.888 grad(E)=3.028 E(BOND)=295.739 E(ANGL)=145.892 | | E(DIHE)=696.426 E(IMPR)=63.247 E(VDW )=598.647 E(ELEC)=-15091.234 | | E(HARM)=136.637 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=7.492 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13185.975 grad(E)=2.604 E(BOND)=272.649 E(ANGL)=148.617 | | E(DIHE)=695.685 E(IMPR)=62.898 E(VDW )=602.792 E(ELEC)=-15124.959 | | E(HARM)=147.687 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=7.439 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-13186.976 grad(E)=3.039 E(BOND)=273.241 E(ANGL)=150.263 | | E(DIHE)=695.552 E(IMPR)=62.890 E(VDW )=603.677 E(ELEC)=-15131.196 | | E(HARM)=149.894 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=7.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13224.137 grad(E)=3.255 E(BOND)=273.464 E(ANGL)=158.727 | | E(DIHE)=694.634 E(IMPR)=60.794 E(VDW )=608.155 E(ELEC)=-15190.520 | | E(HARM)=162.553 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=7.067 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-13224.262 grad(E)=3.082 E(BOND)=271.879 E(ANGL)=157.812 | | E(DIHE)=694.682 E(IMPR)=60.898 E(VDW )=607.867 E(ELEC)=-15187.271 | | E(HARM)=161.802 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=7.080 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13263.581 grad(E)=2.847 E(BOND)=293.342 E(ANGL)=162.315 | | E(DIHE)=692.832 E(IMPR)=58.763 E(VDW )=610.491 E(ELEC)=-15262.760 | | E(HARM)=173.925 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=6.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13263.685 grad(E)=2.986 E(BOND)=295.987 E(ANGL)=162.971 | | E(DIHE)=692.735 E(IMPR)=58.659 E(VDW )=610.684 E(ELEC)=-15266.877 | | E(HARM)=174.648 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=6.718 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13298.569 grad(E)=2.913 E(BOND)=322.210 E(ANGL)=166.037 | | E(DIHE)=691.713 E(IMPR)=54.665 E(VDW )=616.471 E(ELEC)=-15343.129 | | E(HARM)=186.006 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=6.831 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13298.648 grad(E)=2.786 E(BOND)=319.760 E(ANGL)=165.607 | | E(DIHE)=691.758 E(IMPR)=54.825 E(VDW )=616.173 E(ELEC)=-15339.663 | | E(HARM)=185.444 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=6.819 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13326.212 grad(E)=2.891 E(BOND)=332.779 E(ANGL)=162.802 | | E(DIHE)=691.101 E(IMPR)=53.050 E(VDW )=624.893 E(ELEC)=-15392.729 | | E(HARM)=193.899 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=7.059 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13326.454 grad(E)=2.648 E(BOND)=329.617 E(ANGL)=162.639 | | E(DIHE)=691.156 E(IMPR)=53.178 E(VDW )=624.102 E(ELEC)=-15388.182 | | E(HARM)=193.112 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 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: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14487 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13519.566 grad(E)=2.765 E(BOND)=329.617 E(ANGL)=162.639 | | E(DIHE)=691.156 E(IMPR)=53.178 E(VDW )=624.102 E(ELEC)=-15388.182 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(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 =-13528.203 grad(E)=2.099 E(BOND)=322.377 E(ANGL)=161.426 | | E(DIHE)=690.983 E(IMPR)=53.316 E(VDW )=623.754 E(ELEC)=-15387.908 | | E(HARM)=0.007 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=7.003 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-13537.900 grad(E)=2.208 E(BOND)=314.859 E(ANGL)=159.566 | | E(DIHE)=690.526 E(IMPR)=53.696 E(VDW )=622.875 E(ELEC)=-15387.178 | | E(HARM)=0.088 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=6.930 | | E(COUP)=0.000 E(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 =-13556.210 grad(E)=1.708 E(BOND)=302.860 E(ANGL)=155.121 | | E(DIHE)=690.069 E(IMPR)=55.055 E(VDW )=622.267 E(ELEC)=-15389.441 | | E(HARM)=0.249 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=6.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13564.815 grad(E)=2.667 E(BOND)=298.348 E(ANGL)=152.558 | | E(DIHE)=689.487 E(IMPR)=56.940 E(VDW )=621.749 E(ELEC)=-15392.393 | | E(HARM)=0.683 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=6.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13596.741 grad(E)=2.280 E(BOND)=284.191 E(ANGL)=154.130 | | E(DIHE)=688.517 E(IMPR)=59.939 E(VDW )=620.535 E(ELEC)=-15414.446 | | E(HARM)=2.144 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=6.434 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13597.880 grad(E)=2.730 E(BOND)=284.874 E(ANGL)=156.197 | | E(DIHE)=688.306 E(IMPR)=60.687 E(VDW )=620.445 E(ELEC)=-15419.470 | | E(HARM)=2.624 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=6.408 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13628.583 grad(E)=2.683 E(BOND)=290.249 E(ANGL)=164.527 | | E(DIHE)=686.482 E(IMPR)=65.361 E(VDW )=616.908 E(ELEC)=-15466.483 | | E(HARM)=6.240 E(CDIH)=1.908 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13628.726 grad(E)=2.505 E(BOND)=288.552 E(ANGL)=163.429 | | E(DIHE)=686.595 E(IMPR)=65.027 E(VDW )=617.064 E(ELEC)=-15463.477 | | E(HARM)=5.949 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=6.231 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-13652.546 grad(E)=2.398 E(BOND)=307.541 E(ANGL)=173.903 | | E(DIHE)=685.120 E(IMPR)=67.917 E(VDW )=616.545 E(ELEC)=-15521.013 | | E(HARM)=10.201 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=6.041 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13652.713 grad(E)=2.204 E(BOND)=304.575 E(ANGL)=172.789 | | E(DIHE)=685.232 E(IMPR)=67.659 E(VDW )=616.533 E(ELEC)=-15516.582 | | E(HARM)=9.820 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=6.052 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13674.038 grad(E)=1.975 E(BOND)=316.869 E(ANGL)=177.397 | | E(DIHE)=684.576 E(IMPR)=69.861 E(VDW )=619.061 E(ELEC)=-15562.380 | | E(HARM)=13.740 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=6.063 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13674.504 grad(E)=2.280 E(BOND)=321.352 E(ANGL)=178.716 | | E(DIHE)=684.466 E(IMPR)=70.285 E(VDW )=619.567 E(ELEC)=-15570.235 | | E(HARM)=14.506 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=6.071 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13697.323 grad(E)=2.196 E(BOND)=330.246 E(ANGL)=184.989 | | E(DIHE)=683.403 E(IMPR)=72.278 E(VDW )=624.301 E(ELEC)=-15620.075 | | E(HARM)=20.456 E(CDIH)=0.931 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13697.377 grad(E)=2.304 E(BOND)=331.499 E(ANGL)=185.534 | | E(DIHE)=683.351 E(IMPR)=72.392 E(VDW )=624.568 E(ELEC)=-15622.620 | | E(HARM)=20.799 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=6.155 | | E(COUP)=0.000 E(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 =-13724.115 grad(E)=2.169 E(BOND)=330.136 E(ANGL)=194.557 | | E(DIHE)=682.520 E(IMPR)=73.751 E(VDW )=629.592 E(ELEC)=-15670.458 | | E(HARM)=28.354 E(CDIH)=1.215 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13724.908 grad(E)=2.569 E(BOND)=333.078 E(ANGL)=197.491 | | E(DIHE)=682.358 E(IMPR)=74.065 E(VDW )=630.730 E(ELEC)=-15680.290 | | E(HARM)=30.116 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=6.240 | | E(COUP)=0.000 E(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 =-13757.167 grad(E)=2.478 E(BOND)=324.411 E(ANGL)=210.409 | | E(DIHE)=681.849 E(IMPR)=74.599 E(VDW )=636.627 E(ELEC)=-15734.858 | | E(HARM)=41.669 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=6.638 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13758.117 grad(E)=2.933 E(BOND)=326.719 E(ANGL)=214.107 | | E(DIHE)=681.755 E(IMPR)=74.745 E(VDW )=637.964 E(ELEC)=-15746.065 | | E(HARM)=44.351 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=6.734 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-13795.585 grad(E)=2.887 E(BOND)=316.560 E(ANGL)=226.412 | | E(DIHE)=680.600 E(IMPR)=74.653 E(VDW )=645.870 E(ELEC)=-15810.100 | | E(HARM)=61.767 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=7.155 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-13796.200 grad(E)=3.277 E(BOND)=318.741 E(ANGL)=228.900 | | E(DIHE)=680.442 E(IMPR)=74.670 E(VDW )=647.142 E(ELEC)=-15819.524 | | E(HARM)=64.633 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=7.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13845.481 grad(E)=2.747 E(BOND)=307.507 E(ANGL)=231.125 | | E(DIHE)=679.157 E(IMPR)=74.446 E(VDW )=660.288 E(ELEC)=-15896.613 | | E(HARM)=88.955 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=7.714 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-13850.067 grad(E)=3.619 E(BOND)=314.233 E(ANGL)=234.505 | | E(DIHE)=678.650 E(IMPR)=74.496 E(VDW )=666.271 E(ELEC)=-15929.047 | | E(HARM)=100.531 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=7.967 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13902.296 grad(E)=3.529 E(BOND)=319.226 E(ANGL)=234.483 | | E(DIHE)=677.446 E(IMPR)=74.288 E(VDW )=690.044 E(ELEC)=-16053.369 | | E(HARM)=144.504 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=8.722 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13902.369 grad(E)=3.405 E(BOND)=317.650 E(ANGL)=234.153 | | E(DIHE)=677.488 E(IMPR)=74.279 E(VDW )=689.121 E(ELEC)=-16048.840 | | E(HARM)=142.748 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=8.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13945.849 grad(E)=2.896 E(BOND)=329.679 E(ANGL)=232.507 | | E(DIHE)=675.600 E(IMPR)=73.761 E(VDW )=707.800 E(ELEC)=-16159.661 | | E(HARM)=183.630 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=9.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13945.996 grad(E)=2.734 E(BOND)=327.137 E(ANGL)=232.201 | | E(DIHE)=675.700 E(IMPR)=73.770 E(VDW )=706.702 E(ELEC)=-16153.527 | | E(HARM)=181.212 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=9.256 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13973.220 grad(E)=2.497 E(BOND)=343.217 E(ANGL)=229.251 | | E(DIHE)=673.975 E(IMPR)=73.557 E(VDW )=715.827 E(ELEC)=-16225.797 | | E(HARM)=206.109 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=9.272 | | E(COUP)=0.000 E(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 =-13973.238 grad(E)=2.433 E(BOND)=342.287 E(ANGL)=229.217 | | E(DIHE)=674.017 E(IMPR)=73.558 E(VDW )=715.586 E(ELEC)=-16223.990 | | E(HARM)=205.460 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=9.271 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13996.141 grad(E)=2.083 E(BOND)=351.015 E(ANGL)=225.281 | | E(DIHE)=673.268 E(IMPR)=73.935 E(VDW )=721.397 E(ELEC)=-16275.667 | | E(HARM)=224.174 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=9.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13996.237 grad(E)=2.221 E(BOND)=352.764 E(ANGL)=225.247 | | E(DIHE)=673.218 E(IMPR)=73.972 E(VDW )=721.823 E(ELEC)=-16279.230 | | E(HARM)=225.513 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=9.012 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-14018.684 grad(E)=1.968 E(BOND)=346.804 E(ANGL)=222.194 | | E(DIHE)=672.026 E(IMPR)=74.389 E(VDW )=726.560 E(ELEC)=-16313.109 | | E(HARM)=241.913 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=8.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14019.418 grad(E)=2.340 E(BOND)=348.555 E(ANGL)=222.297 | | E(DIHE)=671.776 E(IMPR)=74.516 E(VDW )=727.674 E(ELEC)=-16320.455 | | E(HARM)=245.620 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=8.802 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14043.224 grad(E)=2.263 E(BOND)=329.731 E(ANGL)=222.871 | | E(DIHE)=670.141 E(IMPR)=75.729 E(VDW )=734.597 E(ELEC)=-16352.681 | | E(HARM)=265.733 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=8.919 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14043.236 grad(E)=2.313 E(BOND)=329.664 E(ANGL)=223.000 | | E(DIHE)=670.106 E(IMPR)=75.761 E(VDW )=734.765 E(ELEC)=-16353.406 | | E(HARM)=266.207 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=8.924 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14060.003 grad(E)=2.248 E(BOND)=313.043 E(ANGL)=223.321 | | E(DIHE)=669.117 E(IMPR)=76.652 E(VDW )=743.043 E(ELEC)=-16381.906 | | E(HARM)=285.691 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=9.182 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14061.324 grad(E)=1.727 E(BOND)=313.043 E(ANGL)=222.287 | | E(DIHE)=669.318 E(IMPR)=76.422 E(VDW )=741.177 E(ELEC)=-16375.843 | | E(HARM)=281.390 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=9.110 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14073.582 grad(E)=1.519 E(BOND)=314.872 E(ANGL)=220.922 | | E(DIHE)=668.818 E(IMPR)=76.789 E(VDW )=742.328 E(ELEC)=-16396.236 | | E(HARM)=288.110 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=9.160 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14074.432 grad(E)=1.916 E(BOND)=318.113 E(ANGL)=220.987 | | E(DIHE)=668.651 E(IMPR)=76.938 E(VDW )=742.775 E(ELEC)=-16403.221 | | E(HARM)=290.487 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=9.188 | | 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 463372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14088.755 grad(E)=1.739 E(BOND)=331.491 E(ANGL)=220.522 | | E(DIHE)=667.634 E(IMPR)=77.639 E(VDW )=742.094 E(ELEC)=-16437.596 | | E(HARM)=298.830 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=9.165 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4829 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4829 atoms have been selected out of 4829 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1860 atoms have been selected out of 4829 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57238 10.91494 -11.47785 velocity [A/ps] : 0.00392 -0.00905 -0.01143 ang. mom. [amu A/ps] : 29903.13528 556.51891 -8112.10903 kin. ener. [Kcal/mol] : 0.06578 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57238 10.91494 -11.47785 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)=-12987.595 E(kin)=1399.991 temperature=97.261 | | Etotal =-14387.585 grad(E)=1.804 E(BOND)=331.491 E(ANGL)=220.522 | | E(DIHE)=667.634 E(IMPR)=77.639 E(VDW )=742.094 E(ELEC)=-16437.596 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=9.165 | | 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 463538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11677.935 E(kin)=1282.522 temperature=89.100 | | Etotal =-12960.457 grad(E)=15.837 E(BOND)=793.339 E(ANGL)=512.362 | | E(DIHE)=663.482 E(IMPR)=92.803 E(VDW )=702.370 E(ELEC)=-16212.464 | | E(HARM)=475.550 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=9.969 | | 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)=-12159.083 E(kin)=1228.472 temperature=85.345 | | Etotal =-13387.555 grad(E)=13.157 E(BOND)=606.033 E(ANGL)=434.403 | | E(DIHE)=664.498 E(IMPR)=84.767 E(VDW )=757.049 E(ELEC)=-16302.880 | | E(HARM)=355.167 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=11.068 | | 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)=413.139 E(kin)=146.948 temperature=10.209 | | Etotal =331.339 grad(E)=2.282 E(BOND)=80.142 E(ANGL)=69.732 | | E(DIHE)=1.502 E(IMPR)=5.563 E(VDW )=39.793 E(ELEC)=100.532 | | E(HARM)=162.252 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=0.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11841.060 E(kin)=1452.825 temperature=100.931 | | Etotal =-13293.885 grad(E)=15.092 E(BOND)=605.819 E(ANGL)=516.576 | | E(DIHE)=666.054 E(IMPR)=96.545 E(VDW )=796.329 E(ELEC)=-16464.082 | | E(HARM)=471.446 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=12.677 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11741.922 E(kin)=1472.441 temperature=102.294 | | Etotal =-13214.363 grad(E)=14.305 E(BOND)=642.644 E(ANGL)=491.577 | | E(DIHE)=663.566 E(IMPR)=96.538 E(VDW )=756.316 E(ELEC)=-16373.682 | | E(HARM)=493.369 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=12.649 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.546 E(kin)=94.895 temperature=6.593 | | Etotal =107.279 grad(E)=1.457 E(BOND)=69.236 E(ANGL)=49.180 | | E(DIHE)=1.985 E(IMPR)=4.139 E(VDW )=19.807 E(ELEC)=89.665 | | E(HARM)=21.684 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=1.362 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11950.503 E(kin)=1350.456 temperature=93.819 | | Etotal =-13300.959 grad(E)=13.731 E(BOND)=624.338 E(ANGL)=462.990 | | E(DIHE)=664.032 E(IMPR)=90.652 E(VDW )=756.683 E(ELEC)=-16338.281 | | E(HARM)=424.268 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=11.859 | | 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 100 steps ----------------------- | E(kin)+E(total)=361.020 E(kin)=173.723 temperature=12.069 | | Etotal =261.048 grad(E)=1.998 E(BOND)=77.093 E(ANGL)=66.767 | | E(DIHE)=1.821 E(IMPR)=7.660 E(VDW )=31.433 E(ELEC)=101.620 | | E(HARM)=134.807 E(CDIH)=0.715 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 | ------------------------------------------------------------------------------- NBONDS: found 463941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11810.644 E(kin)=1511.282 temperature=104.992 | | Etotal =-13321.926 grad(E)=13.101 E(BOND)=575.841 E(ANGL)=444.095 | | E(DIHE)=676.309 E(IMPR)=93.538 E(VDW )=751.301 E(ELEC)=-16330.368 | | E(HARM)=450.908 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=12.148 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11831.343 E(kin)=1436.025 temperature=99.764 | | Etotal =-13267.368 grad(E)=13.983 E(BOND)=625.987 E(ANGL)=478.740 | | E(DIHE)=672.364 E(IMPR)=96.492 E(VDW )=781.169 E(ELEC)=-16390.091 | | E(HARM)=452.331 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=12.569 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.606 E(kin)=80.364 temperature=5.583 | | Etotal =77.930 grad(E)=1.272 E(BOND)=60.645 E(ANGL)=34.530 | | E(DIHE)=3.291 E(IMPR)=1.238 E(VDW )=16.150 E(ELEC)=34.158 | | E(HARM)=10.028 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=0.790 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11910.783 E(kin)=1378.979 temperature=95.801 | | Etotal =-13289.762 grad(E)=13.815 E(BOND)=624.888 E(ANGL)=468.240 | | E(DIHE)=666.809 E(IMPR)=92.599 E(VDW )=764.845 E(ELEC)=-16355.551 | | E(HARM)=433.623 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=12.095 | | 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 150 steps ----------------------- | E(kin)+E(total)=300.229 E(kin)=154.595 temperature=10.740 | | Etotal =218.416 grad(E)=1.793 E(BOND)=72.033 E(ANGL)=58.519 | | E(DIHE)=4.610 E(IMPR)=6.871 E(VDW )=29.646 E(ELEC)=88.712 | | E(HARM)=111.012 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=1.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11900.734 E(kin)=1384.253 temperature=96.167 | | Etotal =-13284.987 grad(E)=14.442 E(BOND)=648.764 E(ANGL)=472.128 | | E(DIHE)=679.073 E(IMPR)=84.066 E(VDW )=761.621 E(ELEC)=-16367.570 | | E(HARM)=422.061 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=11.920 | | 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)=-11857.499 E(kin)=1452.943 temperature=100.939 | | Etotal =-13310.442 grad(E)=13.966 E(BOND)=615.528 E(ANGL)=462.801 | | E(DIHE)=679.294 E(IMPR)=89.776 E(VDW )=743.495 E(ELEC)=-16355.537 | | E(HARM)=438.717 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=12.897 | | 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)=20.966 E(kin)=54.974 temperature=3.819 | | Etotal =54.429 grad(E)=0.683 E(BOND)=49.207 E(ANGL)=22.249 | | E(DIHE)=1.943 E(IMPR)=2.902 E(VDW )=10.353 E(ELEC)=22.227 | | E(HARM)=10.931 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=0.878 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11897.462 E(kin)=1397.470 temperature=97.086 | | Etotal =-13294.932 grad(E)=13.853 E(BOND)=622.548 E(ANGL)=466.880 | | E(DIHE)=669.931 E(IMPR)=91.893 E(VDW )=759.507 E(ELEC)=-16355.548 | | E(HARM)=434.896 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=12.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=261.238 E(kin)=140.378 temperature=9.752 | | Etotal =191.311 grad(E)=1.591 E(BOND)=67.181 E(ANGL)=51.939 | | E(DIHE)=6.790 E(IMPR)=6.245 E(VDW )=27.774 E(ELEC)=77.626 | | E(HARM)=96.320 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.204 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57303 10.91930 -11.47907 velocity [A/ps] : 0.02198 -0.01239 -0.01063 ang. mom. [amu A/ps] : 31752.40185 -9429.06499 139276.64710 kin. ener. [Kcal/mol] : 0.21633 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: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1860 atoms have been selected out of 4829 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57303 10.91930 -11.47907 velocity [A/ps] : 0.03340 0.00376 0.02291 ang. mom. [amu A/ps] : 15788.42516 82221.04890 27598.03729 kin. ener. [Kcal/mol] : 0.47744 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57303 10.91930 -11.47907 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)=-10817.122 E(kin)=2889.926 temperature=200.770 | | Etotal =-13707.048 grad(E)=14.201 E(BOND)=648.764 E(ANGL)=472.128 | | E(DIHE)=679.073 E(IMPR)=84.066 E(VDW )=761.621 E(ELEC)=-16367.570 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=11.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8983.312 E(kin)=2735.046 temperature=190.010 | | Etotal =-11718.358 grad(E)=23.499 E(BOND)=1252.719 E(ANGL)=842.322 | | E(DIHE)=665.444 E(IMPR)=87.365 E(VDW )=704.403 E(ELEC)=-16152.278 | | E(HARM)=858.025 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=16.143 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9672.369 E(kin)=2580.709 temperature=179.288 | | Etotal =-12253.078 grad(E)=21.277 E(BOND)=1035.819 E(ANGL)=756.278 | | E(DIHE)=672.657 E(IMPR)=87.896 E(VDW )=781.822 E(ELEC)=-16279.098 | | E(HARM)=671.621 E(CDIH)=4.185 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 50 steps ----------------------- | E(kin)+E(total)=592.283 E(kin)=192.179 temperature=13.351 | | Etotal =480.871 grad(E)=1.946 E(BOND)=101.893 E(ANGL)=91.657 | | E(DIHE)=4.194 E(IMPR)=2.507 E(VDW )=41.119 E(ELEC)=86.057 | | E(HARM)=295.180 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=1.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9055.934 E(kin)=2867.381 temperature=199.204 | | Etotal =-11923.315 grad(E)=23.601 E(BOND)=1090.373 E(ANGL)=916.662 | | E(DIHE)=666.192 E(IMPR)=96.843 E(VDW )=871.086 E(ELEC)=-16388.561 | | E(HARM)=806.264 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=14.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9021.444 E(kin)=2895.590 temperature=201.163 | | Etotal =-11917.034 grad(E)=22.627 E(BOND)=1119.039 E(ANGL)=832.740 | | E(DIHE)=665.051 E(IMPR)=91.554 E(VDW )=783.937 E(ELEC)=-16246.897 | | E(HARM)=816.132 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=16.613 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.659 E(kin)=101.938 temperature=7.082 | | Etotal =99.847 grad(E)=1.161 E(BOND)=72.672 E(ANGL)=63.724 | | E(DIHE)=1.152 E(IMPR)=4.781 E(VDW )=68.623 E(ELEC)=109.053 | | E(HARM)=15.543 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=1.394 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9346.906 E(kin)=2738.149 temperature=190.226 | | Etotal =-12085.056 grad(E)=21.952 E(BOND)=1077.429 E(ANGL)=794.509 | | E(DIHE)=668.854 E(IMPR)=89.725 E(VDW )=782.880 E(ELEC)=-16262.998 | | E(HARM)=743.877 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=16.178 | | 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)=530.687 E(kin)=220.112 temperature=15.292 | | Etotal =385.790 grad(E)=1.739 E(BOND)=97.791 E(ANGL)=87.707 | | E(DIHE)=4.891 E(IMPR)=4.233 E(VDW )=56.578 E(ELEC)=99.541 | | E(HARM)=221.150 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=1.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8938.108 E(kin)=2884.640 temperature=200.403 | | Etotal =-11822.748 grad(E)=22.542 E(BOND)=1133.251 E(ANGL)=822.567 | | E(DIHE)=673.529 E(IMPR)=94.402 E(VDW )=764.223 E(ELEC)=-16162.802 | | E(HARM)=831.697 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=14.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9021.429 E(kin)=2859.041 temperature=198.624 | | Etotal =-11880.471 grad(E)=22.579 E(BOND)=1113.935 E(ANGL)=845.587 | | E(DIHE)=667.373 E(IMPR)=96.233 E(VDW )=812.086 E(ELEC)=-16229.286 | | E(HARM)=793.934 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=14.341 | | 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)=43.446 E(kin)=84.091 temperature=5.842 | | Etotal =96.974 grad(E)=0.963 E(BOND)=64.490 E(ANGL)=48.763 | | E(DIHE)=3.166 E(IMPR)=1.861 E(VDW )=22.253 E(ELEC)=51.665 | | E(HARM)=21.527 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=2.838 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9238.414 E(kin)=2778.447 temperature=193.025 | | Etotal =-12016.861 grad(E)=22.161 E(BOND)=1089.598 E(ANGL)=811.535 | | E(DIHE)=668.360 E(IMPR)=91.894 E(VDW )=792.615 E(ELEC)=-16251.761 | | E(HARM)=760.562 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=15.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=460.351 E(kin)=194.691 temperature=13.526 | | Etotal =334.154 grad(E)=1.553 E(BOND)=89.766 E(ANGL)=80.627 | | E(DIHE)=4.447 E(IMPR)=4.744 E(VDW )=49.886 E(ELEC)=88.022 | | E(HARM)=182.527 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=2.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9096.466 E(kin)=2947.447 temperature=204.766 | | Etotal =-12043.913 grad(E)=21.777 E(BOND)=1066.124 E(ANGL)=784.194 | | E(DIHE)=676.801 E(IMPR)=91.844 E(VDW )=809.735 E(ELEC)=-16229.692 | | E(HARM)=736.944 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=16.656 | | 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)=-9006.723 E(kin)=2907.242 temperature=201.973 | | Etotal =-11913.966 grad(E)=22.631 E(BOND)=1111.669 E(ANGL)=836.175 | | E(DIHE)=676.122 E(IMPR)=95.473 E(VDW )=775.795 E(ELEC)=-16211.064 | | E(HARM)=780.764 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=15.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.600 E(kin)=55.276 temperature=3.840 | | Etotal =71.632 grad(E)=0.625 E(BOND)=54.588 E(ANGL)=36.476 | | E(DIHE)=1.794 E(IMPR)=3.219 E(VDW )=31.145 E(ELEC)=44.982 | | E(HARM)=31.973 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=0.879 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9180.491 E(kin)=2810.646 temperature=195.262 | | Etotal =-11991.137 grad(E)=22.278 E(BOND)=1095.116 E(ANGL)=817.695 | | E(DIHE)=670.301 E(IMPR)=92.789 E(VDW )=788.410 E(ELEC)=-16241.586 | | E(HARM)=765.613 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=15.588 | | E(COUP)=0.000 E(CARB)=0.000 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)=411.657 E(kin)=179.729 temperature=12.486 | | Etotal =294.978 grad(E)=1.396 E(BOND)=82.944 E(ANGL)=72.952 | | E(DIHE)=5.190 E(IMPR)=4.677 E(VDW )=46.498 E(ELEC)=81.408 | | E(HARM)=159.120 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=1.928 | | E(COUP)=0.000 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] : -16.57187 10.91716 -11.47832 velocity [A/ps] : 0.00521 0.00235 0.03509 ang. mom. [amu A/ps] : -36342.83050 -30844.66345 -97694.48061 kin. ener. [Kcal/mol] : 0.36460 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: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1860 atoms have been selected out of 4829 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57187 10.91716 -11.47832 velocity [A/ps] : -0.01620 0.01715 -0.01835 ang. mom. [amu A/ps] : 48805.46206-121071.20378 11968.54091 kin. ener. [Kcal/mol] : 0.25781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57187 10.91716 -11.47832 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)=-8396.285 E(kin)=4384.572 temperature=304.606 | | Etotal =-12780.857 grad(E)=21.346 E(BOND)=1066.124 E(ANGL)=784.194 | | E(DIHE)=676.801 E(IMPR)=91.844 E(VDW )=809.735 E(ELEC)=-16229.692 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=16.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6039.654 E(kin)=4132.630 temperature=287.104 | | Etotal =-10172.284 grad(E)=29.016 E(BOND)=1696.277 E(ANGL)=1201.184 | | E(DIHE)=675.032 E(IMPR)=108.056 E(VDW )=729.530 E(ELEC)=-15797.659 | | E(HARM)=1186.091 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=21.665 | | 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)=-7025.768 E(kin)=3930.397 temperature=273.054 | | Etotal =-10956.165 grad(E)=27.010 E(BOND)=1462.649 E(ANGL)=1085.551 | | E(DIHE)=676.938 E(IMPR)=101.122 E(VDW )=815.080 E(ELEC)=-16065.336 | | E(HARM)=944.140 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=18.390 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=783.417 E(kin)=202.272 temperature=14.052 | | Etotal =687.052 grad(E)=1.701 E(BOND)=122.298 E(ANGL)=102.624 | | E(DIHE)=2.769 E(IMPR)=5.019 E(VDW )=69.219 E(ELEC)=181.060 | | E(HARM)=405.175 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=1.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6082.634 E(kin)=4348.945 temperature=302.131 | | Etotal =-10431.579 grad(E)=29.676 E(BOND)=1568.941 E(ANGL)=1235.703 | | E(DIHE)=664.279 E(IMPR)=103.298 E(VDW )=857.333 E(ELEC)=-16009.964 | | E(HARM)=1119.571 E(CDIH)=7.676 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6009.708 E(kin)=4333.011 temperature=301.024 | | Etotal =-10342.720 grad(E)=28.782 E(BOND)=1600.877 E(ANGL)=1210.051 | | E(DIHE)=669.787 E(IMPR)=110.996 E(VDW )=770.448 E(ELEC)=-15871.612 | | E(HARM)=1144.579 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=15.479 | | 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)=28.759 E(kin)=113.414 temperature=7.879 | | Etotal =119.094 grad(E)=1.095 E(BOND)=73.371 E(ANGL)=73.311 | | E(DIHE)=3.269 E(IMPR)=3.855 E(VDW )=34.002 E(ELEC)=66.719 | | E(HARM)=16.123 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=2.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6517.738 E(kin)=4131.704 temperature=287.039 | | Etotal =-10649.442 grad(E)=27.896 E(BOND)=1531.763 E(ANGL)=1147.801 | | E(DIHE)=673.362 E(IMPR)=106.059 E(VDW )=792.764 E(ELEC)=-15968.474 | | E(HARM)=1044.359 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=16.935 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=751.917 E(kin)=259.640 temperature=18.038 | | Etotal =580.681 grad(E)=1.683 E(BOND)=122.257 E(ANGL)=108.757 | | E(DIHE)=4.686 E(IMPR)=6.663 E(VDW )=58.921 E(ELEC)=167.330 | | E(HARM)=303.739 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=2.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6086.185 E(kin)=4299.192 temperature=298.675 | | Etotal =-10385.377 grad(E)=28.445 E(BOND)=1593.233 E(ANGL)=1163.509 | | E(DIHE)=675.797 E(IMPR)=107.258 E(VDW )=782.268 E(ELEC)=-15875.377 | | E(HARM)=1143.192 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=17.853 | | 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)=-6145.694 E(kin)=4315.920 temperature=299.837 | | Etotal =-10461.614 grad(E)=28.464 E(BOND)=1575.545 E(ANGL)=1171.931 | | E(DIHE)=670.654 E(IMPR)=105.090 E(VDW )=855.196 E(ELEC)=-15967.320 | | E(HARM)=1099.383 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=21.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.795 E(kin)=102.740 temperature=7.138 | | Etotal =106.377 grad(E)=1.000 E(BOND)=62.584 E(ANGL)=61.143 | | E(DIHE)=3.047 E(IMPR)=1.284 E(VDW )=32.572 E(ELEC)=51.455 | | E(HARM)=29.786 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=2.430 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6393.723 E(kin)=4193.109 temperature=291.305 | | Etotal =-10586.833 grad(E)=28.085 E(BOND)=1546.357 E(ANGL)=1155.844 | | E(DIHE)=672.460 E(IMPR)=105.736 E(VDW )=813.575 E(ELEC)=-15968.089 | | E(HARM)=1062.700 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=18.312 | | 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 150 steps ----------------------- | E(kin)+E(total)=638.729 E(kin)=236.647 temperature=16.440 | | Etotal =486.216 grad(E)=1.514 E(BOND)=108.148 E(ANGL)=96.234 | | E(DIHE)=4.401 E(IMPR)=5.510 E(VDW )=59.450 E(ELEC)=139.818 | | E(HARM)=249.947 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=3.244 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6229.488 E(kin)=4465.230 temperature=310.210 | | Etotal =-10694.718 grad(E)=27.033 E(BOND)=1522.155 E(ANGL)=1077.359 | | E(DIHE)=685.367 E(IMPR)=99.729 E(VDW )=781.900 E(ELEC)=-15961.355 | | E(HARM)=1070.960 E(CDIH)=6.007 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6129.408 E(kin)=4346.393 temperature=301.954 | | Etotal =-10475.801 grad(E)=28.450 E(BOND)=1577.122 E(ANGL)=1173.586 | | E(DIHE)=680.760 E(IMPR)=106.844 E(VDW )=794.915 E(ELEC)=-15940.402 | | E(HARM)=1106.952 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=18.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.074 E(kin)=90.975 temperature=6.320 | | Etotal =107.171 grad(E)=0.958 E(BOND)=63.301 E(ANGL)=55.885 | | E(DIHE)=3.178 E(IMPR)=4.870 E(VDW )=14.603 E(ELEC)=38.176 | | E(HARM)=23.825 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=2.513 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6327.645 E(kin)=4231.430 temperature=293.967 | | Etotal =-10559.075 grad(E)=28.176 E(BOND)=1554.048 E(ANGL)=1160.280 | | E(DIHE)=674.535 E(IMPR)=106.013 E(VDW )=808.910 E(ELEC)=-15961.168 | | E(HARM)=1073.763 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=18.239 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=565.321 E(kin)=220.172 temperature=15.296 | | Etotal =427.185 grad(E)=1.405 E(BOND)=99.756 E(ANGL)=88.236 | | E(DIHE)=5.474 E(IMPR)=5.378 E(VDW )=52.624 E(ELEC)=123.166 | | E(HARM)=217.633 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=3.080 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57271 10.91817 -11.47379 velocity [A/ps] : -0.03921 -0.00646 -0.03330 ang. mom. [amu A/ps] : 151111.79248 -26541.67411 20155.10223 kin. ener. [Kcal/mol] : 0.77548 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: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1860 atoms have been selected out of 4829 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57271 10.91817 -11.47379 velocity [A/ps] : 0.01668 0.01097 0.02964 ang. mom. [amu A/ps] : -77696.70381-251327.10215 -94458.41284 kin. ener. [Kcal/mol] : 0.36856 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57271 10.91817 -11.47379 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)=-6008.255 E(kin)=5757.423 temperature=399.982 | | Etotal =-11765.678 grad(E)=26.606 E(BOND)=1522.155 E(ANGL)=1077.359 | | E(DIHE)=685.367 E(IMPR)=99.729 E(VDW )=781.900 E(ELEC)=-15961.355 | | E(HARM)=0.000 E(CDIH)=6.007 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 | ------------------------------------------------------------------------------- NBONDS: found 464867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3073.117 E(kin)=5543.388 temperature=385.112 | | Etotal =-8616.505 grad(E)=34.214 E(BOND)=2248.220 E(ANGL)=1537.152 | | E(DIHE)=684.541 E(IMPR)=112.161 E(VDW )=637.740 E(ELEC)=-15465.719 | | E(HARM)=1596.869 E(CDIH)=9.182 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4332.696 E(kin)=5275.178 temperature=366.479 | | Etotal =-9607.873 grad(E)=31.854 E(BOND)=1943.184 E(ANGL)=1401.138 | | E(DIHE)=683.362 E(IMPR)=108.054 E(VDW )=762.045 E(ELEC)=-15736.389 | | E(HARM)=1200.726 E(CDIH)=7.859 E(NCS )=0.000 E(NOE )=22.148 | | 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)=974.191 E(kin)=227.078 temperature=15.776 | | Etotal =867.424 grad(E)=1.750 E(BOND)=150.085 E(ANGL)=121.917 | | E(DIHE)=1.989 E(IMPR)=2.657 E(VDW )=89.827 E(ELEC)=199.214 | | E(HARM)=533.741 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=1.751 | | 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 465283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3158.687 E(kin)=5833.133 temperature=405.241 | | Etotal =-8991.819 grad(E)=34.090 E(BOND)=2082.237 E(ANGL)=1565.040 | | E(DIHE)=673.993 E(IMPR)=115.773 E(VDW )=798.596 E(ELEC)=-15677.672 | | E(HARM)=1424.321 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=19.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3105.669 E(kin)=5779.517 temperature=401.517 | | Etotal =-8885.186 grad(E)=33.740 E(BOND)=2136.670 E(ANGL)=1516.019 | | E(DIHE)=678.083 E(IMPR)=110.640 E(VDW )=758.787 E(ELEC)=-15572.948 | | E(HARM)=1458.966 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=20.236 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.537 E(kin)=92.022 temperature=6.393 | | Etotal =107.722 grad(E)=0.602 E(BOND)=65.626 E(ANGL)=62.823 | | E(DIHE)=4.084 E(IMPR)=3.885 E(VDW )=45.355 E(ELEC)=70.064 | | E(HARM)=46.432 E(CDIH)=2.728 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3719.182 E(kin)=5527.347 temperature=383.998 | | Etotal =-9246.530 grad(E)=32.797 E(BOND)=2039.927 E(ANGL)=1458.578 | | E(DIHE)=680.722 E(IMPR)=109.347 E(VDW )=760.416 E(ELEC)=-15654.668 | | E(HARM)=1329.846 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=21.192 | | 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 100 steps ----------------------- | E(kin)+E(total)=923.548 E(kin)=305.950 temperature=21.255 | | Etotal =715.950 grad(E)=1.613 E(BOND)=150.915 E(ANGL)=112.715 | | E(DIHE)=4.157 E(IMPR)=3.570 E(VDW )=71.173 E(ELEC)=170.223 | | E(HARM)=400.237 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=4.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3165.079 E(kin)=5745.155 temperature=399.129 | | Etotal =-8910.234 grad(E)=33.169 E(BOND)=2019.707 E(ANGL)=1564.458 | | E(DIHE)=674.143 E(IMPR)=105.914 E(VDW )=727.374 E(ELEC)=-15434.534 | | E(HARM)=1404.335 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=20.548 | | 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)=-3200.340 E(kin)=5754.834 temperature=399.802 | | Etotal =-8955.173 grad(E)=33.562 E(BOND)=2111.133 E(ANGL)=1498.844 | | E(DIHE)=672.585 E(IMPR)=110.828 E(VDW )=783.900 E(ELEC)=-15573.029 | | E(HARM)=1411.471 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=20.776 | | 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)=13.484 E(kin)=68.052 temperature=4.728 | | Etotal =69.255 grad(E)=0.573 E(BOND)=51.311 E(ANGL)=57.183 | | E(DIHE)=2.895 E(IMPR)=1.833 E(VDW )=37.200 E(ELEC)=61.054 | | E(HARM)=9.143 E(CDIH)=3.318 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3546.235 E(kin)=5603.176 temperature=389.266 | | Etotal =-9149.411 grad(E)=33.052 E(BOND)=2063.662 E(ANGL)=1472.000 | | E(DIHE)=678.010 E(IMPR)=109.841 E(VDW )=768.244 E(ELEC)=-15627.455 | | E(HARM)=1357.055 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=21.053 | | 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 150 steps ----------------------- | E(kin)+E(total)=792.786 E(kin)=274.677 temperature=19.082 | | Etotal =601.818 grad(E)=1.405 E(BOND)=131.103 E(ANGL)=99.599 | | E(DIHE)=5.388 E(IMPR)=3.179 E(VDW )=62.936 E(ELEC)=148.462 | | E(HARM)=329.092 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=4.126 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3251.660 E(kin)=5883.837 temperature=408.764 | | Etotal =-9135.497 grad(E)=32.554 E(BOND)=2043.029 E(ANGL)=1417.202 | | E(DIHE)=683.064 E(IMPR)=108.373 E(VDW )=754.735 E(ELEC)=-15561.761 | | E(HARM)=1396.171 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=17.698 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3202.602 E(kin)=5775.936 temperature=401.268 | | Etotal =-8978.538 grad(E)=33.505 E(BOND)=2102.381 E(ANGL)=1504.963 | | E(DIHE)=678.792 E(IMPR)=108.118 E(VDW )=747.310 E(ELEC)=-15532.561 | | E(HARM)=1381.315 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=23.515 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.533 E(kin)=61.673 temperature=4.285 | | Etotal =70.391 grad(E)=0.528 E(BOND)=49.105 E(ANGL)=49.104 | | E(DIHE)=3.984 E(IMPR)=1.621 E(VDW )=21.098 E(ELEC)=59.209 | | E(HARM)=16.180 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=5.990 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3460.326 E(kin)=5646.366 temperature=392.266 | | Etotal =-9106.693 grad(E)=33.165 E(BOND)=2073.342 E(ANGL)=1480.241 | | E(DIHE)=678.205 E(IMPR)=109.410 E(VDW )=763.010 E(ELEC)=-15603.732 | | E(HARM)=1363.120 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=21.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=702.712 E(kin)=251.262 temperature=17.456 | | Etotal =527.591 grad(E)=1.260 E(BOND)=117.366 E(ANGL)=90.810 | | E(DIHE)=5.085 E(IMPR)=2.965 E(VDW )=56.251 E(ELEC)=138.186 | | E(HARM)=285.310 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=4.783 | | E(COUP)=0.000 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] : -16.57375 10.91998 -11.47763 velocity [A/ps] : 0.03490 0.03949 -0.03953 ang. mom. [amu A/ps] :-129973.75159 825.66319 203732.07548 kin. ener. [Kcal/mol] : 1.25249 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: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1860 atoms have been selected out of 4829 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57375 10.91998 -11.47763 velocity [A/ps] : -0.02214 0.00651 0.01342 ang. mom. [amu A/ps] : -42277.97671 205678.37821 -57366.37035 kin. ener. [Kcal/mol] : 0.20559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57375 10.91998 -11.47763 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)=-3342.651 E(kin)=7189.016 temperature=499.438 | | Etotal =-10531.667 grad(E)=32.068 E(BOND)=2043.029 E(ANGL)=1417.202 | | E(DIHE)=683.064 E(IMPR)=108.373 E(VDW )=754.735 E(ELEC)=-15561.761 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=17.698 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-132.262 E(kin)=6988.898 temperature=485.535 | | Etotal =-7121.160 grad(E)=38.516 E(BOND)=2626.577 E(ANGL)=1923.756 | | E(DIHE)=665.588 E(IMPR)=127.400 E(VDW )=590.104 E(ELEC)=-15076.763 | | E(HARM)=1983.452 E(CDIH)=16.001 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1567.763 E(kin)=6668.636 temperature=463.286 | | Etotal =-8236.398 grad(E)=36.298 E(BOND)=2378.822 E(ANGL)=1747.590 | | E(DIHE)=677.781 E(IMPR)=114.746 E(VDW )=684.086 E(ELEC)=-15323.839 | | E(HARM)=1454.531 E(CDIH)=8.107 E(NCS )=0.000 E(NOE )=21.777 | | 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)=1078.886 E(kin)=244.771 temperature=17.005 | | Etotal =992.293 grad(E)=1.683 E(BOND)=165.766 E(ANGL)=132.664 | | E(DIHE)=5.021 E(IMPR)=6.166 E(VDW )=78.544 E(ELEC)=148.442 | | E(HARM)=673.186 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=2.347 | | 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 465907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-158.920 E(kin)=7144.035 temperature=496.313 | | Etotal =-7302.955 grad(E)=38.727 E(BOND)=2612.972 E(ANGL)=1974.000 | | E(DIHE)=674.926 E(IMPR)=125.231 E(VDW )=834.935 E(ELEC)=-15256.730 | | E(HARM)=1700.991 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=24.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-136.717 E(kin)=7206.451 temperature=500.649 | | Etotal =-7343.168 grad(E)=38.178 E(BOND)=2602.483 E(ANGL)=1920.583 | | E(DIHE)=673.847 E(IMPR)=126.292 E(VDW )=697.738 E(ELEC)=-15155.047 | | E(HARM)=1756.685 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=25.186 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.563 E(kin)=92.755 temperature=6.444 | | Etotal =101.185 grad(E)=0.710 E(BOND)=65.792 E(ANGL)=62.664 | | E(DIHE)=4.401 E(IMPR)=2.307 E(VDW )=79.640 E(ELEC)=61.049 | | E(HARM)=75.646 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=1.722 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-852.240 E(kin)=6937.543 temperature=481.967 | | Etotal =-7789.783 grad(E)=37.238 E(BOND)=2490.653 E(ANGL)=1834.087 | | E(DIHE)=675.814 E(IMPR)=120.519 E(VDW )=690.912 E(ELEC)=-15239.443 | | E(HARM)=1605.608 E(CDIH)=8.586 E(NCS )=0.000 E(NOE )=23.482 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1046.471 E(kin)=326.450 temperature=22.679 | | Etotal =834.809 grad(E)=1.598 E(BOND)=168.551 E(ANGL)=135.074 | | E(DIHE)=5.114 E(IMPR)=7.416 E(VDW )=79.388 E(ELEC)=141.434 | | E(HARM)=502.270 E(CDIH)=3.197 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 | ------------------------------------------------------------------------------- NBONDS: found 465429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-155.648 E(kin)=7174.258 temperature=498.413 | | Etotal =-7329.907 grad(E)=38.127 E(BOND)=2523.351 E(ANGL)=1922.937 | | E(DIHE)=687.439 E(IMPR)=121.983 E(VDW )=730.600 E(ELEC)=-15056.198 | | E(HARM)=1706.385 E(CDIH)=10.354 E(NCS )=0.000 E(NOE )=23.242 | | 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)=-184.269 E(kin)=7196.401 temperature=499.951 | | Etotal =-7380.670 grad(E)=38.026 E(BOND)=2580.279 E(ANGL)=1895.816 | | E(DIHE)=678.332 E(IMPR)=121.762 E(VDW )=788.864 E(ELEC)=-15185.459 | | E(HARM)=1699.323 E(CDIH)=9.476 E(NCS )=0.000 E(NOE )=30.938 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.201 E(kin)=69.115 temperature=4.802 | | Etotal =73.479 grad(E)=0.552 E(BOND)=53.033 E(ANGL)=62.797 | | E(DIHE)=5.288 E(IMPR)=5.174 E(VDW )=42.336 E(ELEC)=86.025 | | E(HARM)=13.515 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=6.365 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-629.583 E(kin)=7023.829 temperature=487.962 | | Etotal =-7653.412 grad(E)=37.501 E(BOND)=2520.528 E(ANGL)=1854.663 | | E(DIHE)=676.653 E(IMPR)=120.933 E(VDW )=723.563 E(ELEC)=-15221.449 | | E(HARM)=1636.846 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=25.967 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=910.750 E(kin)=295.853 temperature=20.554 | | Etotal =709.646 grad(E)=1.393 E(BOND)=147.181 E(ANGL)=119.685 | | E(DIHE)=5.307 E(IMPR)=6.777 E(VDW )=83.254 E(ELEC)=128.258 | | E(HARM)=412.548 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=5.534 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-230.269 E(kin)=7401.342 temperature=514.189 | | Etotal =-7631.611 grad(E)=37.207 E(BOND)=2505.446 E(ANGL)=1774.776 | | E(DIHE)=696.219 E(IMPR)=119.372 E(VDW )=726.046 E(ELEC)=-15114.623 | | E(HARM)=1620.067 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=27.369 | | 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)=-194.052 E(kin)=7215.250 temperature=501.260 | | Etotal =-7409.302 grad(E)=37.996 E(BOND)=2575.673 E(ANGL)=1891.478 | | E(DIHE)=688.559 E(IMPR)=123.961 E(VDW )=704.619 E(ELEC)=-15121.949 | | E(HARM)=1692.317 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=26.086 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.271 E(kin)=84.338 temperature=5.859 | | Etotal =87.281 grad(E)=0.598 E(BOND)=64.085 E(ANGL)=44.916 | | E(DIHE)=6.264 E(IMPR)=4.040 E(VDW )=18.163 E(ELEC)=33.290 | | E(HARM)=25.904 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=1.992 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-520.700 E(kin)=7071.684 temperature=491.286 | | Etotal =-7592.385 grad(E)=37.625 E(BOND)=2534.314 E(ANGL)=1863.867 | | E(DIHE)=679.630 E(IMPR)=121.690 E(VDW )=718.827 E(ELEC)=-15196.574 | | E(HARM)=1650.714 E(CDIH)=9.150 E(NCS )=0.000 E(NOE )=25.997 | | 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 200 steps ----------------------- | E(kin)+E(total)=811.073 E(kin)=272.572 temperature=18.936 | | Etotal =625.121 grad(E)=1.261 E(BOND)=133.580 E(ANGL)=107.247 | | E(DIHE)=7.584 E(IMPR)=6.344 E(VDW )=73.131 E(ELEC)=120.295 | | E(HARM)=358.318 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=4.895 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.03382 -0.01340 0.00361 ang. mom. [amu A/ps] : 36983.75991 197060.87174 -2528.64577 kin. ener. [Kcal/mol] : 0.38567 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: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4829 SELRPN: 0 atoms have been selected out of 4829 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.08461 -0.00773 0.01692 ang. mom. [amu A/ps] : -816.45605-247265.89066 -46823.24517 kin. ener. [Kcal/mol] : 2.16541 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 12238 exclusions, 4145 interactions(1-4) and 8093 GB exclusions NBONDS: found 465068 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)=-710.399 E(kin)=7148.842 temperature=496.647 | | Etotal =-7859.240 grad(E)=36.761 E(BOND)=2505.446 E(ANGL)=1774.776 | | E(DIHE)=2088.657 E(IMPR)=119.372 E(VDW )=726.046 E(ELEC)=-15114.623 | | E(HARM)=0.000 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=27.369 | | 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 465038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-624.479 E(kin)=7243.420 temperature=503.217 | | Etotal =-7867.899 grad(E)=36.687 E(BOND)=2417.146 E(ANGL)=2015.576 | | E(DIHE)=1695.927 E(IMPR)=142.092 E(VDW )=584.854 E(ELEC)=-14780.689 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=45.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-557.022 E(kin)=7188.169 temperature=499.379 | | Etotal =-7745.191 grad(E)=36.872 E(BOND)=2438.218 E(ANGL)=1982.842 | | E(DIHE)=1857.124 E(IMPR)=133.611 E(VDW )=703.728 E(ELEC)=-14900.010 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=27.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.193 E(kin)=90.575 temperature=6.292 | | Etotal =114.219 grad(E)=0.292 E(BOND)=56.075 E(ANGL)=74.562 | | E(DIHE)=108.213 E(IMPR)=7.548 E(VDW )=67.400 E(ELEC)=101.641 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=7.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-905.695 E(kin)=7280.365 temperature=505.784 | | Etotal =-8186.060 grad(E)=36.176 E(BOND)=2331.933 E(ANGL)=2020.488 | | E(DIHE)=1654.073 E(IMPR)=156.741 E(VDW )=566.190 E(ELEC)=-14983.746 | | E(HARM)=0.000 E(CDIH)=10.280 E(NCS )=0.000 E(NOE )=57.983 | | 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)=-829.911 E(kin)=7232.279 temperature=502.443 | | Etotal =-8062.190 grad(E)=36.535 E(BOND)=2382.079 E(ANGL)=2011.961 | | E(DIHE)=1656.116 E(IMPR)=148.115 E(VDW )=533.757 E(ELEC)=-14848.278 | | E(HARM)=0.000 E(CDIH)=12.808 E(NCS )=0.000 E(NOE )=41.251 | | 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)=91.363 E(kin)=63.294 temperature=4.397 | | Etotal =84.775 grad(E)=0.237 E(BOND)=50.870 E(ANGL)=35.886 | | E(DIHE)=18.188 E(IMPR)=4.848 E(VDW )=22.663 E(ELEC)=48.438 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=11.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-693.467 E(kin)=7210.224 temperature=500.911 | | Etotal =-7903.691 grad(E)=36.703 E(BOND)=2410.148 E(ANGL)=1997.402 | | E(DIHE)=1756.620 E(IMPR)=140.863 E(VDW )=618.742 E(ELEC)=-14874.144 | | E(HARM)=0.000 E(CDIH)=12.168 E(NCS )=0.000 E(NOE )=34.510 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.006 E(kin)=81.187 temperature=5.640 | | Etotal =187.719 grad(E)=0.315 E(BOND)=60.448 E(ANGL)=60.297 | | E(DIHE)=126.971 E(IMPR)=9.635 E(VDW )=98.746 E(ELEC)=83.712 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=11.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1164.995 E(kin)=7271.752 temperature=505.186 | | Etotal =-8436.748 grad(E)=36.289 E(BOND)=2278.631 E(ANGL)=2073.384 | | E(DIHE)=1578.341 E(IMPR)=159.907 E(VDW )=551.888 E(ELEC)=-15133.276 | | E(HARM)=0.000 E(CDIH)=9.141 E(NCS )=0.000 E(NOE )=45.237 | | 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)=-1039.208 E(kin)=7230.194 temperature=502.298 | | Etotal =-8269.402 grad(E)=36.318 E(BOND)=2358.989 E(ANGL)=2052.789 | | E(DIHE)=1633.007 E(IMPR)=158.495 E(VDW )=598.930 E(ELEC)=-15119.791 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=36.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.295 E(kin)=43.575 temperature=3.027 | | Etotal =88.106 grad(E)=0.272 E(BOND)=41.873 E(ANGL)=23.814 | | E(DIHE)=25.355 E(IMPR)=9.028 E(VDW )=23.058 E(ELEC)=42.621 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=5.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-808.714 E(kin)=7216.881 temperature=501.374 | | Etotal =-8025.595 grad(E)=36.575 E(BOND)=2393.095 E(ANGL)=2015.864 | | E(DIHE)=1715.416 E(IMPR)=146.741 E(VDW )=612.138 E(ELEC)=-14956.026 | | E(HARM)=0.000 E(CDIH)=11.896 E(NCS )=0.000 E(NOE )=35.282 | | 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 150 steps ----------------------- | E(kin)+E(total)=215.766 E(kin)=71.525 temperature=4.969 | | Etotal =236.222 grad(E)=0.352 E(BOND)=60.017 E(ANGL)=57.398 | | E(DIHE)=119.823 E(IMPR)=12.575 E(VDW )=82.249 E(ELEC)=136.699 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=10.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1395.046 E(kin)=7211.180 temperature=500.978 | | Etotal =-8606.226 grad(E)=35.775 E(BOND)=2319.038 E(ANGL)=2024.320 | | E(DIHE)=1558.844 E(IMPR)=163.144 E(VDW )=685.444 E(ELEC)=-15404.117 | | E(HARM)=0.000 E(CDIH)=11.699 E(NCS )=0.000 E(NOE )=35.404 | | 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)=-1312.692 E(kin)=7222.880 temperature=501.790 | | Etotal =-8535.572 grad(E)=36.011 E(BOND)=2329.218 E(ANGL)=2015.964 | | E(DIHE)=1562.598 E(IMPR)=164.338 E(VDW )=615.349 E(ELEC)=-15280.900 | | E(HARM)=0.000 E(CDIH)=13.638 E(NCS )=0.000 E(NOE )=44.223 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.847 E(kin)=44.051 temperature=3.060 | | Etotal =72.789 grad(E)=0.322 E(BOND)=37.443 E(ANGL)=30.683 | | E(DIHE)=9.577 E(IMPR)=2.398 E(VDW )=50.792 E(ELEC)=86.435 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=5.483 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-934.708 E(kin)=7218.381 temperature=501.478 | | Etotal =-8153.089 grad(E)=36.434 E(BOND)=2377.126 E(ANGL)=2015.889 | | E(DIHE)=1677.211 E(IMPR)=151.140 E(VDW )=612.941 E(ELEC)=-15037.245 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=37.517 | | 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 200 steps ----------------------- | E(kin)+E(total)=289.353 E(kin)=65.793 temperature=4.571 | | Etotal =303.216 grad(E)=0.422 E(BOND)=61.783 E(ANGL)=52.022 | | E(DIHE)=123.166 E(IMPR)=13.346 E(VDW )=75.635 E(ELEC)=188.871 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=9.987 | | 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 478571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1465.810 E(kin)=7174.112 temperature=498.402 | | Etotal =-8639.922 grad(E)=36.081 E(BOND)=2338.530 E(ANGL)=2049.777 | | E(DIHE)=1581.819 E(IMPR)=158.840 E(VDW )=645.943 E(ELEC)=-15465.823 | | E(HARM)=0.000 E(CDIH)=11.342 E(NCS )=0.000 E(NOE )=39.648 | | 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)=-1448.416 E(kin)=7206.133 temperature=500.627 | | Etotal =-8654.549 grad(E)=35.836 E(BOND)=2312.866 E(ANGL)=2026.644 | | E(DIHE)=1565.097 E(IMPR)=156.582 E(VDW )=616.377 E(ELEC)=-15393.752 | | E(HARM)=0.000 E(CDIH)=12.706 E(NCS )=0.000 E(NOE )=48.931 | | 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)=29.576 E(kin)=38.544 temperature=2.678 | | Etotal =44.095 grad(E)=0.228 E(BOND)=42.654 E(ANGL)=28.006 | | E(DIHE)=11.105 E(IMPR)=4.930 E(VDW )=23.039 E(ELEC)=50.513 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=5.407 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1037.450 E(kin)=7215.931 temperature=501.308 | | Etotal =-8253.381 grad(E)=36.314 E(BOND)=2364.274 E(ANGL)=2018.040 | | E(DIHE)=1654.788 E(IMPR)=152.228 E(VDW )=613.628 E(ELEC)=-15108.546 | | E(HARM)=0.000 E(CDIH)=12.406 E(NCS )=0.000 E(NOE )=39.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=330.724 E(kin)=61.515 temperature=4.274 | | Etotal =337.898 grad(E)=0.458 E(BOND)=63.861 E(ANGL)=48.377 | | E(DIHE)=119.045 E(IMPR)=12.332 E(VDW )=68.444 E(ELEC)=222.224 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1615.768 E(kin)=7097.626 temperature=493.089 | | Etotal =-8713.395 grad(E)=35.992 E(BOND)=2359.808 E(ANGL)=2044.680 | | E(DIHE)=1534.840 E(IMPR)=180.968 E(VDW )=578.489 E(ELEC)=-15468.102 | | E(HARM)=0.000 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=38.849 | | 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)=-1560.671 E(kin)=7213.019 temperature=501.105 | | Etotal =-8773.690 grad(E)=35.752 E(BOND)=2297.136 E(ANGL)=2042.331 | | E(DIHE)=1537.086 E(IMPR)=170.096 E(VDW )=621.433 E(ELEC)=-15499.254 | | E(HARM)=0.000 E(CDIH)=15.656 E(NCS )=0.000 E(NOE )=41.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.588 E(kin)=50.186 temperature=3.487 | | Etotal =84.964 grad(E)=0.191 E(BOND)=36.026 E(ANGL)=44.830 | | E(DIHE)=14.929 E(IMPR)=7.631 E(VDW )=25.970 E(ELEC)=42.650 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=6.204 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1124.653 E(kin)=7215.446 temperature=501.274 | | Etotal =-8340.099 grad(E)=36.221 E(BOND)=2353.084 E(ANGL)=2022.089 | | E(DIHE)=1635.171 E(IMPR)=155.206 E(VDW )=614.929 E(ELEC)=-15173.664 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=40.137 | | 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 300 steps ----------------------- | E(kin)+E(total)=360.833 E(kin)=59.786 temperature=4.153 | | Etotal =365.990 grad(E)=0.475 E(BOND)=65.122 E(ANGL)=48.654 | | E(DIHE)=117.350 E(IMPR)=13.446 E(VDW )=63.440 E(ELEC)=250.316 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=9.784 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1703.054 E(kin)=7218.877 temperature=501.512 | | Etotal =-8921.931 grad(E)=35.297 E(BOND)=2283.048 E(ANGL)=2010.843 | | E(DIHE)=1560.545 E(IMPR)=174.951 E(VDW )=601.980 E(ELEC)=-15607.974 | | E(HARM)=0.000 E(CDIH)=10.894 E(NCS )=0.000 E(NOE )=43.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1643.081 E(kin)=7209.521 temperature=500.862 | | Etotal =-8852.602 grad(E)=35.629 E(BOND)=2292.667 E(ANGL)=2005.052 | | E(DIHE)=1552.948 E(IMPR)=170.669 E(VDW )=638.914 E(ELEC)=-15570.945 | | E(HARM)=0.000 E(CDIH)=17.681 E(NCS )=0.000 E(NOE )=40.412 | | 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)=34.691 E(kin)=32.053 temperature=2.227 | | Etotal =46.307 grad(E)=0.178 E(BOND)=30.535 E(ANGL)=28.490 | | E(DIHE)=9.767 E(IMPR)=4.193 E(VDW )=38.001 E(ELEC)=51.709 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=4.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1198.714 E(kin)=7214.600 temperature=501.215 | | Etotal =-8413.314 grad(E)=36.136 E(BOND)=2344.453 E(ANGL)=2019.655 | | E(DIHE)=1623.425 E(IMPR)=157.415 E(VDW )=618.355 E(ELEC)=-15230.418 | | E(HARM)=0.000 E(CDIH)=13.624 E(NCS )=0.000 E(NOE )=40.177 | | 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 350 steps ----------------------- | E(kin)+E(total)=380.371 E(kin)=56.699 temperature=3.939 | | Etotal =383.774 grad(E)=0.490 E(BOND)=64.925 E(ANGL)=46.696 | | E(DIHE)=112.451 E(IMPR)=13.666 E(VDW )=61.044 E(ELEC)=270.952 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=9.188 | | 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 500138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1917.713 E(kin)=7227.245 temperature=502.094 | | Etotal =-9144.958 grad(E)=35.127 E(BOND)=2254.422 E(ANGL)=2024.039 | | E(DIHE)=1538.298 E(IMPR)=175.132 E(VDW )=575.683 E(ELEC)=-15756.943 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=32.797 | | 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)=-1782.023 E(kin)=7224.270 temperature=501.887 | | Etotal =-9006.293 grad(E)=35.467 E(BOND)=2277.477 E(ANGL)=2017.411 | | E(DIHE)=1546.728 E(IMPR)=179.687 E(VDW )=613.241 E(ELEC)=-15699.105 | | E(HARM)=0.000 E(CDIH)=16.778 E(NCS )=0.000 E(NOE )=41.491 | | 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)=64.185 E(kin)=25.973 temperature=1.804 | | Etotal =77.844 grad(E)=0.198 E(BOND)=26.804 E(ANGL)=20.683 | | E(DIHE)=9.834 E(IMPR)=4.670 E(VDW )=34.170 E(ELEC)=50.953 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=6.551 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1271.628 E(kin)=7215.808 temperature=501.299 | | Etotal =-8487.436 grad(E)=36.052 E(BOND)=2336.081 E(ANGL)=2019.374 | | E(DIHE)=1613.838 E(IMPR)=160.199 E(VDW )=617.716 E(ELEC)=-15289.004 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=40.341 | | 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 400 steps ----------------------- | E(kin)+E(total)=405.372 E(kin)=53.921 temperature=3.746 | | Etotal =409.986 grad(E)=0.514 E(BOND)=65.336 E(ANGL)=44.294 | | E(DIHE)=108.259 E(IMPR)=14.845 E(VDW )=58.390 E(ELEC)=297.639 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=8.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 508823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2043.046 E(kin)=7219.236 temperature=501.537 | | Etotal =-9262.282 grad(E)=34.999 E(BOND)=2264.103 E(ANGL)=1892.297 | | E(DIHE)=1515.675 E(IMPR)=178.417 E(VDW )=637.785 E(ELEC)=-15796.126 | | E(HARM)=0.000 E(CDIH)=19.370 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)=-2025.692 E(kin)=7212.641 temperature=501.079 | | Etotal =-9238.333 grad(E)=35.166 E(BOND)=2251.987 E(ANGL)=1971.120 | | E(DIHE)=1525.579 E(IMPR)=175.782 E(VDW )=629.498 E(ELEC)=-15840.205 | | E(HARM)=0.000 E(CDIH)=16.950 E(NCS )=0.000 E(NOE )=30.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.066 E(kin)=39.433 temperature=2.740 | | Etotal =60.722 grad(E)=0.184 E(BOND)=27.449 E(ANGL)=46.497 | | E(DIHE)=10.563 E(IMPR)=5.071 E(VDW )=20.758 E(ELEC)=41.335 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=2.888 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1355.413 E(kin)=7215.456 temperature=501.275 | | Etotal =-8570.869 grad(E)=35.954 E(BOND)=2326.737 E(ANGL)=2014.013 | | E(DIHE)=1604.031 E(IMPR)=161.931 E(VDW )=619.025 E(ELEC)=-15350.249 | | E(HARM)=0.000 E(CDIH)=14.344 E(NCS )=0.000 E(NOE )=39.298 | | 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 450 steps ----------------------- | E(kin)+E(total)=450.173 E(kin)=52.519 temperature=3.649 | | Etotal =453.332 grad(E)=0.562 E(BOND)=67.651 E(ANGL)=47.055 | | E(DIHE)=105.828 E(IMPR)=14.924 E(VDW )=55.608 E(ELEC)=330.064 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=8.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2062.214 E(kin)=7216.452 temperature=501.344 | | Etotal =-9278.665 grad(E)=35.089 E(BOND)=2278.542 E(ANGL)=1961.894 | | E(DIHE)=1532.111 E(IMPR)=177.575 E(VDW )=574.226 E(ELEC)=-15852.717 | | E(HARM)=0.000 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=41.547 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2003.050 E(kin)=7198.790 temperature=500.117 | | Etotal =-9201.840 grad(E)=35.323 E(BOND)=2270.539 E(ANGL)=1968.718 | | E(DIHE)=1521.173 E(IMPR)=178.980 E(VDW )=646.561 E(ELEC)=-15837.808 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=36.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.228 E(kin)=43.722 temperature=3.037 | | Etotal =55.759 grad(E)=0.364 E(BOND)=34.806 E(ANGL)=29.435 | | E(DIHE)=12.554 E(IMPR)=4.267 E(VDW )=27.494 E(ELEC)=34.496 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1420.177 E(kin)=7213.790 temperature=501.159 | | Etotal =-8633.966 grad(E)=35.891 E(BOND)=2321.118 E(ANGL)=2009.483 | | E(DIHE)=1595.745 E(IMPR)=163.636 E(VDW )=621.779 E(ELEC)=-15399.005 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=38.970 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=469.307 E(kin)=51.948 temperature=3.609 | | Etotal =470.214 grad(E)=0.578 E(BOND)=67.263 E(ANGL)=47.582 | | E(DIHE)=103.505 E(IMPR)=15.114 E(VDW )=54.100 E(ELEC)=345.777 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=8.817 | | 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 523027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2157.958 E(kin)=7248.069 temperature=503.540 | | Etotal =-9406.027 grad(E)=34.832 E(BOND)=2222.857 E(ANGL)=2012.903 | | E(DIHE)=1505.047 E(IMPR)=157.264 E(VDW )=571.606 E(ELEC)=-15921.179 | | E(HARM)=0.000 E(CDIH)=15.245 E(NCS )=0.000 E(NOE )=30.230 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2064.652 E(kin)=7209.098 temperature=500.833 | | Etotal =-9273.751 grad(E)=35.262 E(BOND)=2254.430 E(ANGL)=2013.933 | | E(DIHE)=1515.203 E(IMPR)=175.998 E(VDW )=578.660 E(ELEC)=-15863.186 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=37.733 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.818 E(kin)=40.232 temperature=2.795 | | Etotal =63.023 grad(E)=0.313 E(BOND)=39.213 E(ANGL)=30.402 | | E(DIHE)=8.347 E(IMPR)=8.739 E(VDW )=27.624 E(ELEC)=33.971 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=6.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1478.765 E(kin)=7213.363 temperature=501.129 | | Etotal =-8692.129 grad(E)=35.834 E(BOND)=2315.055 E(ANGL)=2009.888 | | E(DIHE)=1588.423 E(IMPR)=164.759 E(VDW )=617.859 E(ELEC)=-15441.203 | | E(HARM)=0.000 E(CDIH)=14.232 E(NCS )=0.000 E(NOE )=38.858 | | E(COUP)=0.000 E(CARB)=0.000 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)=484.441 E(kin)=51.012 temperature=3.544 | | Etotal =484.964 grad(E)=0.587 E(BOND)=67.973 E(ANGL)=46.302 | | E(DIHE)=101.399 E(IMPR)=15.075 E(VDW )=53.701 E(ELEC)=355.815 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=8.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2181.057 E(kin)=7155.250 temperature=497.092 | | Etotal =-9336.307 grad(E)=35.623 E(BOND)=2304.392 E(ANGL)=1945.703 | | E(DIHE)=1527.949 E(IMPR)=150.875 E(VDW )=628.471 E(ELEC)=-15947.784 | | E(HARM)=0.000 E(CDIH)=15.773 E(NCS )=0.000 E(NOE )=38.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2182.742 E(kin)=7200.708 temperature=500.250 | | Etotal =-9383.450 grad(E)=35.136 E(BOND)=2243.660 E(ANGL)=1968.753 | | E(DIHE)=1520.642 E(IMPR)=156.235 E(VDW )=627.315 E(ELEC)=-15942.508 | | E(HARM)=0.000 E(CDIH)=12.645 E(NCS )=0.000 E(NOE )=29.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.067 E(kin)=51.703 temperature=3.592 | | Etotal =55.470 grad(E)=0.381 E(BOND)=34.021 E(ANGL)=45.316 | | E(DIHE)=9.255 E(IMPR)=4.753 E(VDW )=18.575 E(ELEC)=40.237 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=3.376 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1537.430 E(kin)=7212.309 temperature=501.056 | | Etotal =-8749.739 grad(E)=35.776 E(BOND)=2309.105 E(ANGL)=2006.460 | | E(DIHE)=1582.775 E(IMPR)=164.049 E(VDW )=618.647 E(ELEC)=-15482.978 | | E(HARM)=0.000 E(CDIH)=14.100 E(NCS )=0.000 E(NOE )=38.104 | | 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 600 steps ----------------------- | E(kin)+E(total)=503.031 E(kin)=51.189 temperature=3.556 | | Etotal =502.350 grad(E)=0.605 E(BOND)=68.711 E(ANGL)=47.599 | | E(DIHE)=98.909 E(IMPR)=14.688 E(VDW )=51.759 E(ELEC)=367.948 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=8.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2054.839 E(kin)=7170.424 temperature=498.146 | | Etotal =-9225.263 grad(E)=35.631 E(BOND)=2278.451 E(ANGL)=2017.168 | | E(DIHE)=1512.868 E(IMPR)=164.750 E(VDW )=533.493 E(ELEC)=-15785.137 | | E(HARM)=0.000 E(CDIH)=11.203 E(NCS )=0.000 E(NOE )=41.941 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2134.121 E(kin)=7182.421 temperature=498.980 | | Etotal =-9316.542 grad(E)=35.154 E(BOND)=2240.012 E(ANGL)=1959.804 | | E(DIHE)=1506.237 E(IMPR)=163.477 E(VDW )=599.648 E(ELEC)=-15839.091 | | E(HARM)=0.000 E(CDIH)=14.208 E(NCS )=0.000 E(NOE )=39.164 | | 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)=42.838 E(kin)=49.460 temperature=3.436 | | Etotal =66.097 grad(E)=0.369 E(BOND)=31.717 E(ANGL)=43.711 | | E(DIHE)=9.243 E(IMPR)=5.961 E(VDW )=35.485 E(ELEC)=72.134 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=4.322 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1583.329 E(kin)=7210.010 temperature=500.896 | | Etotal =-8793.339 grad(E)=35.728 E(BOND)=2303.791 E(ANGL)=2002.871 | | E(DIHE)=1576.887 E(IMPR)=164.005 E(VDW )=617.185 E(ELEC)=-15510.372 | | E(HARM)=0.000 E(CDIH)=14.108 E(NCS )=0.000 E(NOE )=38.185 | | E(COUP)=0.000 E(CARB)=0.000 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)=508.918 E(kin)=51.676 temperature=3.590 | | Etotal =506.055 grad(E)=0.613 E(BOND)=69.097 E(ANGL)=48.917 | | E(DIHE)=97.227 E(IMPR)=14.209 E(VDW )=50.945 E(ELEC)=366.574 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=8.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2103.727 E(kin)=7181.522 temperature=498.917 | | Etotal =-9285.250 grad(E)=34.931 E(BOND)=2230.900 E(ANGL)=1981.008 | | E(DIHE)=1539.225 E(IMPR)=163.648 E(VDW )=602.127 E(ELEC)=-15851.448 | | E(HARM)=0.000 E(CDIH)=10.180 E(NCS )=0.000 E(NOE )=39.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2109.201 E(kin)=7201.855 temperature=500.330 | | Etotal =-9311.056 grad(E)=35.103 E(BOND)=2238.122 E(ANGL)=1962.970 | | E(DIHE)=1511.259 E(IMPR)=169.290 E(VDW )=533.999 E(ELEC)=-15778.933 | | E(HARM)=0.000 E(CDIH)=13.894 E(NCS )=0.000 E(NOE )=38.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.876 E(kin)=48.079 temperature=3.340 | | Etotal =56.029 grad(E)=0.418 E(BOND)=40.804 E(ANGL)=39.480 | | E(DIHE)=12.156 E(IMPR)=7.628 E(VDW )=32.723 E(ELEC)=43.047 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=8.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1620.892 E(kin)=7209.427 temperature=500.856 | | Etotal =-8830.319 grad(E)=35.683 E(BOND)=2299.100 E(ANGL)=2000.021 | | E(DIHE)=1572.200 E(IMPR)=164.383 E(VDW )=611.244 E(ELEC)=-15529.555 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=38.196 | | E(COUP)=0.000 E(CARB)=0.000 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)=508.834 E(kin)=51.470 temperature=3.576 | | Etotal =505.768 grad(E)=0.622 E(BOND)=69.558 E(ANGL)=49.385 | | E(DIHE)=95.258 E(IMPR)=13.910 E(VDW )=54.273 E(ELEC)=360.131 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=8.404 | | 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 550479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2116.164 E(kin)=7192.793 temperature=499.700 | | Etotal =-9308.957 grad(E)=35.168 E(BOND)=2260.862 E(ANGL)=1999.816 | | E(DIHE)=1520.773 E(IMPR)=155.959 E(VDW )=544.842 E(ELEC)=-15827.667 | | E(HARM)=0.000 E(CDIH)=14.361 E(NCS )=0.000 E(NOE )=22.097 | | 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)=-2132.874 E(kin)=7200.002 temperature=500.201 | | Etotal =-9332.876 grad(E)=35.024 E(BOND)=2226.782 E(ANGL)=2004.934 | | E(DIHE)=1525.431 E(IMPR)=170.170 E(VDW )=546.461 E(ELEC)=-15858.660 | | E(HARM)=0.000 E(CDIH)=12.613 E(NCS )=0.000 E(NOE )=39.393 | | 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)=40.993 E(kin)=55.697 temperature=3.869 | | Etotal =64.091 grad(E)=0.282 E(BOND)=45.182 E(ANGL)=34.564 | | E(DIHE)=11.507 E(IMPR)=9.316 E(VDW )=40.386 E(ELEC)=44.367 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=9.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1655.024 E(kin)=7208.799 temperature=500.812 | | Etotal =-8863.823 grad(E)=35.639 E(BOND)=2294.279 E(ANGL)=2000.348 | | E(DIHE)=1569.082 E(IMPR)=164.768 E(VDW )=606.925 E(ELEC)=-15551.495 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=38.276 | | E(COUP)=0.000 E(CARB)=0.000 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)=508.009 E(kin)=51.816 temperature=3.600 | | Etotal =504.714 grad(E)=0.627 E(BOND)=70.550 E(ANGL)=48.554 | | E(DIHE)=92.812 E(IMPR)=13.728 E(VDW )=55.848 E(ELEC)=357.657 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=8.457 | | 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 556281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2371.699 E(kin)=7201.242 temperature=500.287 | | Etotal =-9572.941 grad(E)=34.554 E(BOND)=2154.689 E(ANGL)=1997.188 | | E(DIHE)=1477.175 E(IMPR)=183.541 E(VDW )=586.062 E(ELEC)=-16010.730 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=31.299 | | 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)=-2268.564 E(kin)=7227.664 temperature=502.123 | | Etotal =-9496.228 grad(E)=34.832 E(BOND)=2220.069 E(ANGL)=1998.504 | | E(DIHE)=1508.792 E(IMPR)=168.647 E(VDW )=509.131 E(ELEC)=-15944.394 | | E(HARM)=0.000 E(CDIH)=12.486 E(NCS )=0.000 E(NOE )=30.537 | | 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)=69.561 E(kin)=38.073 temperature=2.645 | | Etotal =67.036 grad(E)=0.276 E(BOND)=39.510 E(ANGL)=39.183 | | E(DIHE)=21.486 E(IMPR)=6.772 E(VDW )=40.352 E(ELEC)=62.045 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=6.942 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1693.370 E(kin)=7209.978 temperature=500.894 | | Etotal =-8903.348 grad(E)=35.589 E(BOND)=2289.641 E(ANGL)=2000.233 | | E(DIHE)=1565.314 E(IMPR)=165.011 E(VDW )=600.813 E(ELEC)=-15576.051 | | E(HARM)=0.000 E(CDIH)=13.900 E(NCS )=0.000 E(NOE )=37.792 | | 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 800 steps ----------------------- | E(kin)+E(total)=514.104 E(kin)=51.269 temperature=3.562 | | Etotal =512.377 grad(E)=0.642 E(BOND)=71.319 E(ANGL)=48.024 | | E(DIHE)=91.200 E(IMPR)=13.432 E(VDW )=59.885 E(ELEC)=359.457 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=8.577 | | 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 560959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2477.985 E(kin)=7238.686 temperature=502.888 | | Etotal =-9716.671 grad(E)=34.382 E(BOND)=2200.748 E(ANGL)=1881.168 | | E(DIHE)=1505.481 E(IMPR)=174.701 E(VDW )=499.229 E(ELEC)=-16044.606 | | E(HARM)=0.000 E(CDIH)=19.162 E(NCS )=0.000 E(NOE )=47.446 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2423.195 E(kin)=7211.116 temperature=500.973 | | Etotal =-9634.311 grad(E)=34.626 E(BOND)=2208.219 E(ANGL)=1968.151 | | E(DIHE)=1489.534 E(IMPR)=169.180 E(VDW )=576.781 E(ELEC)=-16098.478 | | E(HARM)=0.000 E(CDIH)=15.507 E(NCS )=0.000 E(NOE )=36.794 | | 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)=50.494 E(kin)=42.456 temperature=2.949 | | Etotal =64.239 grad(E)=0.259 E(BOND)=36.210 E(ANGL)=30.582 | | E(DIHE)=7.103 E(IMPR)=6.173 E(VDW )=27.675 E(ELEC)=61.857 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=4.989 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1736.301 E(kin)=7210.045 temperature=500.899 | | Etotal =-8946.346 grad(E)=35.532 E(BOND)=2284.851 E(ANGL)=1998.346 | | E(DIHE)=1560.856 E(IMPR)=165.256 E(VDW )=599.399 E(ELEC)=-15606.782 | | E(HARM)=0.000 E(CDIH)=13.995 E(NCS )=0.000 E(NOE )=37.734 | | E(COUP)=0.000 E(CARB)=0.000 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)=527.631 E(kin)=50.794 temperature=3.529 | | Etotal =526.223 grad(E)=0.665 E(BOND)=72.328 E(ANGL)=47.777 | | E(DIHE)=90.273 E(IMPR)=13.154 E(VDW )=58.756 E(ELEC)=370.060 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=8.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2453.487 E(kin)=7281.976 temperature=505.896 | | Etotal =-9735.463 grad(E)=34.113 E(BOND)=2206.568 E(ANGL)=1870.775 | | E(DIHE)=1479.143 E(IMPR)=156.522 E(VDW )=510.653 E(ELEC)=-16014.616 | | E(HARM)=0.000 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=47.627 | | 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)=-2435.850 E(kin)=7194.492 temperature=499.818 | | Etotal =-9630.342 grad(E)=34.608 E(BOND)=2200.018 E(ANGL)=1962.965 | | E(DIHE)=1485.415 E(IMPR)=168.888 E(VDW )=502.744 E(ELEC)=-16009.905 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=42.781 | | 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)=36.820 E(kin)=41.860 temperature=2.908 | | Etotal =52.357 grad(E)=0.284 E(BOND)=41.481 E(ANGL)=34.803 | | E(DIHE)=11.978 E(IMPR)=6.303 E(VDW )=33.326 E(ELEC)=36.101 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=3.424 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1775.165 E(kin)=7209.181 temperature=500.839 | | Etotal =-8984.346 grad(E)=35.481 E(BOND)=2280.138 E(ANGL)=1996.380 | | E(DIHE)=1556.665 E(IMPR)=165.458 E(VDW )=594.029 E(ELEC)=-15629.178 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=38.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=537.290 E(kin)=50.465 temperature=3.506 | | Etotal =535.002 grad(E)=0.684 E(BOND)=73.579 E(ANGL)=47.841 | | E(DIHE)=89.459 E(IMPR)=12.896 E(VDW )=61.744 E(ELEC)=371.396 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=8.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2438.601 E(kin)=7244.453 temperature=503.289 | | Etotal =-9683.055 grad(E)=34.449 E(BOND)=2222.926 E(ANGL)=1992.631 | | E(DIHE)=1463.541 E(IMPR)=166.321 E(VDW )=551.731 E(ELEC)=-16129.145 | | E(HARM)=0.000 E(CDIH)=15.058 E(NCS )=0.000 E(NOE )=33.884 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2472.423 E(kin)=7195.057 temperature=499.857 | | Etotal =-9667.481 grad(E)=34.560 E(BOND)=2193.253 E(ANGL)=1984.618 | | E(DIHE)=1468.419 E(IMPR)=167.283 E(VDW )=537.243 E(ELEC)=-16070.886 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=37.610 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.504 E(kin)=42.093 temperature=2.924 | | Etotal =50.581 grad(E)=0.379 E(BOND)=27.181 E(ANGL)=50.437 | | E(DIHE)=10.790 E(IMPR)=3.590 E(VDW )=24.338 E(ELEC)=37.175 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=5.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1811.863 E(kin)=7208.437 temperature=500.787 | | Etotal =-9020.300 grad(E)=35.432 E(BOND)=2275.565 E(ANGL)=1995.761 | | E(DIHE)=1552.020 E(IMPR)=165.554 E(VDW )=591.041 E(ELEC)=-15652.426 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=37.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=545.676 E(kin)=50.159 temperature=3.485 | | Etotal =542.740 grad(E)=0.702 E(BOND)=74.460 E(ANGL)=48.053 | | E(DIHE)=89.310 E(IMPR)=12.586 E(VDW )=61.674 E(ELEC)=374.802 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=8.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2468.429 E(kin)=7198.142 temperature=500.072 | | Etotal =-9666.571 grad(E)=34.916 E(BOND)=2244.618 E(ANGL)=1940.558 | | E(DIHE)=1507.690 E(IMPR)=157.127 E(VDW )=444.189 E(ELEC)=-16008.703 | | E(HARM)=0.000 E(CDIH)=14.384 E(NCS )=0.000 E(NOE )=33.566 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2423.269 E(kin)=7201.545 temperature=500.308 | | Etotal =-9624.815 grad(E)=34.633 E(BOND)=2193.984 E(ANGL)=2002.416 | | E(DIHE)=1496.840 E(IMPR)=164.267 E(VDW )=471.226 E(ELEC)=-16005.346 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=34.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.042 E(kin)=52.100 temperature=3.619 | | Etotal =64.647 grad(E)=0.418 E(BOND)=36.225 E(ANGL)=52.988 | | E(DIHE)=13.288 E(IMPR)=4.642 E(VDW )=42.604 E(ELEC)=61.555 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=4.514 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1842.433 E(kin)=7208.093 temperature=500.763 | | Etotal =-9050.526 grad(E)=35.392 E(BOND)=2271.486 E(ANGL)=1996.094 | | E(DIHE)=1549.261 E(IMPR)=165.490 E(VDW )=585.050 E(ELEC)=-15670.072 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=37.830 | | E(COUP)=0.000 E(CARB)=0.000 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)=548.357 E(kin)=50.280 temperature=3.493 | | Etotal =545.349 grad(E)=0.712 E(BOND)=75.159 E(ANGL)=48.333 | | E(DIHE)=87.925 E(IMPR)=12.314 E(VDW )=66.228 E(ELEC)=373.575 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=8.051 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2477.680 E(kin)=7159.876 temperature=497.413 | | Etotal =-9637.556 grad(E)=34.649 E(BOND)=2259.956 E(ANGL)=1978.285 | | E(DIHE)=1519.322 E(IMPR)=155.422 E(VDW )=470.928 E(ELEC)=-16067.924 | | E(HARM)=0.000 E(CDIH)=14.954 E(NCS )=0.000 E(NOE )=31.500 | | 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)=-2478.678 E(kin)=7196.796 temperature=499.978 | | Etotal =-9675.473 grad(E)=34.529 E(BOND)=2190.863 E(ANGL)=1965.244 | | E(DIHE)=1499.880 E(IMPR)=156.941 E(VDW )=470.485 E(ELEC)=-16009.908 | | E(HARM)=0.000 E(CDIH)=17.077 E(NCS )=0.000 E(NOE )=33.944 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.340 E(kin)=31.276 temperature=2.173 | | Etotal =32.917 grad(E)=0.245 E(BOND)=45.159 E(ANGL)=32.302 | | E(DIHE)=9.776 E(IMPR)=4.502 E(VDW )=60.660 E(ELEC)=68.232 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=2.858 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1872.730 E(kin)=7207.555 temperature=500.726 | | Etotal =-9080.285 grad(E)=35.351 E(BOND)=2267.647 E(ANGL)=1994.625 | | E(DIHE)=1546.910 E(IMPR)=165.083 E(VDW )=579.594 E(ELEC)=-15686.254 | | E(HARM)=0.000 E(CDIH)=14.466 E(NCS )=0.000 E(NOE )=37.645 | | 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)=552.033 E(kin)=49.599 temperature=3.446 | | Etotal =548.641 grad(E)=0.721 E(BOND)=75.972 E(ANGL)=48.143 | | E(DIHE)=86.475 E(IMPR)=12.194 E(VDW )=70.340 E(ELEC)=371.984 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=7.925 | | 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 576171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2409.389 E(kin)=7170.914 temperature=498.180 | | Etotal =-9580.303 grad(E)=34.352 E(BOND)=2187.140 E(ANGL)=2006.506 | | E(DIHE)=1493.147 E(IMPR)=167.816 E(VDW )=446.516 E(ELEC)=-15941.456 | | E(HARM)=0.000 E(CDIH)=10.930 E(NCS )=0.000 E(NOE )=49.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2435.819 E(kin)=7188.247 temperature=499.384 | | Etotal =-9624.067 grad(E)=34.615 E(BOND)=2194.483 E(ANGL)=1985.959 | | E(DIHE)=1507.798 E(IMPR)=164.269 E(VDW )=458.116 E(ELEC)=-15990.532 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=42.546 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.976 E(kin)=33.872 temperature=2.353 | | Etotal =38.019 grad(E)=0.247 E(BOND)=34.484 E(ANGL)=40.616 | | E(DIHE)=20.085 E(IMPR)=4.509 E(VDW )=23.417 E(ELEC)=58.620 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=5.942 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1898.325 E(kin)=7206.677 temperature=500.665 | | Etotal =-9105.003 grad(E)=35.318 E(BOND)=2264.321 E(ANGL)=1994.231 | | E(DIHE)=1545.132 E(IMPR)=165.046 E(VDW )=574.073 E(ELEC)=-15700.085 | | E(HARM)=0.000 E(CDIH)=14.413 E(NCS )=0.000 E(NOE )=37.867 | | 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 1100 steps ----------------------- | E(kin)+E(total)=551.963 E(kin)=49.159 temperature=3.415 | | Etotal =547.924 grad(E)=0.723 E(BOND)=76.129 E(ANGL)=47.860 | | E(DIHE)=84.986 E(IMPR)=11.954 E(VDW )=73.403 E(ELEC)=369.128 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=7.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2381.828 E(kin)=7135.083 temperature=495.691 | | Etotal =-9516.912 grad(E)=35.662 E(BOND)=2249.995 E(ANGL)=2036.057 | | E(DIHE)=1495.602 E(IMPR)=178.348 E(VDW )=524.897 E(ELEC)=-16043.817 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=33.862 | | 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)=-2369.258 E(kin)=7195.867 temperature=499.914 | | Etotal =-9565.125 grad(E)=34.788 E(BOND)=2210.094 E(ANGL)=1974.796 | | E(DIHE)=1489.333 E(IMPR)=168.598 E(VDW )=472.401 E(ELEC)=-15931.735 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=37.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.720 E(kin)=47.960 temperature=3.332 | | Etotal =53.361 grad(E)=0.316 E(BOND)=36.491 E(ANGL)=40.935 | | E(DIHE)=12.572 E(IMPR)=7.169 E(VDW )=23.589 E(ELEC)=61.760 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=6.299 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1918.801 E(kin)=7206.207 temperature=500.632 | | Etotal =-9125.008 grad(E)=35.295 E(BOND)=2261.964 E(ANGL)=1993.386 | | E(DIHE)=1542.706 E(IMPR)=165.200 E(VDW )=569.652 E(ELEC)=-15710.157 | | E(HARM)=0.000 E(CDIH)=14.386 E(NCS )=0.000 E(NOE )=37.856 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=548.342 E(kin)=49.156 temperature=3.415 | | Etotal =544.147 grad(E)=0.718 E(BOND)=75.656 E(ANGL)=47.745 | | E(DIHE)=83.934 E(IMPR)=11.808 E(VDW )=74.886 E(ELEC)=364.320 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=7.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2483.509 E(kin)=7199.278 temperature=500.151 | | Etotal =-9682.787 grad(E)=34.591 E(BOND)=2137.937 E(ANGL)=2031.199 | | E(DIHE)=1479.798 E(IMPR)=170.832 E(VDW )=286.107 E(ELEC)=-15839.343 | | E(HARM)=0.000 E(CDIH)=17.144 E(NCS )=0.000 E(NOE )=33.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2497.261 E(kin)=7209.665 temperature=500.872 | | Etotal =-9706.925 grad(E)=34.592 E(BOND)=2198.443 E(ANGL)=1972.634 | | E(DIHE)=1494.347 E(IMPR)=169.297 E(VDW )=461.668 E(ELEC)=-16050.980 | | E(HARM)=0.000 E(CDIH)=12.759 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 50 steps ----------------------- | E(kin)+E(total)=42.322 E(kin)=56.432 temperature=3.920 | | Etotal =57.756 grad(E)=0.451 E(BOND)=39.329 E(ANGL)=48.788 | | E(DIHE)=5.097 E(IMPR)=2.385 E(VDW )=92.676 E(ELEC)=106.229 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=3.315 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1942.903 E(kin)=7206.351 temperature=500.642 | | Etotal =-9149.254 grad(E)=35.265 E(BOND)=2259.317 E(ANGL)=1992.521 | | E(DIHE)=1540.691 E(IMPR)=165.371 E(VDW )=565.153 E(ELEC)=-15724.358 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=37.733 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=549.169 E(kin)=49.486 temperature=3.438 | | Etotal =545.362 grad(E)=0.723 E(BOND)=75.571 E(ANGL)=47.969 | | E(DIHE)=82.740 E(IMPR)=11.599 E(VDW )=78.725 E(ELEC)=363.741 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=7.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2447.848 E(kin)=7255.435 temperature=504.052 | | Etotal =-9703.284 grad(E)=34.396 E(BOND)=2139.505 E(ANGL)=1974.860 | | E(DIHE)=1461.218 E(IMPR)=174.734 E(VDW )=392.649 E(ELEC)=-15891.508 | | E(HARM)=0.000 E(CDIH)=16.387 E(NCS )=0.000 E(NOE )=28.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2485.731 E(kin)=7194.312 temperature=499.806 | | Etotal =-9680.043 grad(E)=34.585 E(BOND)=2187.456 E(ANGL)=1979.777 | | E(DIHE)=1467.265 E(IMPR)=165.630 E(VDW )=335.590 E(ELEC)=-15868.868 | | E(HARM)=0.000 E(CDIH)=14.486 E(NCS )=0.000 E(NOE )=38.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.770 E(kin)=44.292 temperature=3.077 | | Etotal =54.617 grad(E)=0.340 E(BOND)=38.650 E(ANGL)=41.429 | | E(DIHE)=11.173 E(IMPR)=3.492 E(VDW )=50.878 E(ELEC)=48.880 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=5.336 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1964.616 E(kin)=7205.870 temperature=500.609 | | Etotal =-9170.486 grad(E)=35.238 E(BOND)=2256.443 E(ANGL)=1992.012 | | E(DIHE)=1537.754 E(IMPR)=165.381 E(VDW )=555.970 E(ELEC)=-15730.138 | | E(HARM)=0.000 E(CDIH)=14.325 E(NCS )=0.000 E(NOE )=37.768 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=548.526 E(kin)=49.345 temperature=3.428 | | Etotal =544.482 grad(E)=0.724 E(BOND)=75.766 E(ANGL)=47.789 | | E(DIHE)=82.366 E(IMPR)=11.386 E(VDW )=89.872 E(ELEC)=357.648 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=7.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2527.164 E(kin)=7278.419 temperature=505.649 | | Etotal =-9805.583 grad(E)=34.023 E(BOND)=2202.297 E(ANGL)=1947.353 | | E(DIHE)=1466.442 E(IMPR)=186.385 E(VDW )=465.894 E(ELEC)=-16136.987 | | E(HARM)=0.000 E(CDIH)=21.693 E(NCS )=0.000 E(NOE )=41.338 | | 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)=-2524.373 E(kin)=7206.240 temperature=500.634 | | Etotal =-9730.614 grad(E)=34.479 E(BOND)=2188.356 E(ANGL)=1971.073 | | E(DIHE)=1465.369 E(IMPR)=177.881 E(VDW )=421.504 E(ELEC)=-16012.425 | | E(HARM)=0.000 E(CDIH)=17.441 E(NCS )=0.000 E(NOE )=40.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.991 E(kin)=42.838 temperature=2.976 | | Etotal =51.699 grad(E)=0.337 E(BOND)=32.999 E(ANGL)=44.891 | | E(DIHE)=4.019 E(IMPR)=9.521 E(VDW )=57.829 E(ELEC)=87.527 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=5.251 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1986.145 E(kin)=7205.884 temperature=500.610 | | Etotal =-9192.029 grad(E)=35.209 E(BOND)=2253.824 E(ANGL)=1991.206 | | E(DIHE)=1534.970 E(IMPR)=165.862 E(VDW )=550.798 E(ELEC)=-15740.995 | | E(HARM)=0.000 E(CDIH)=14.445 E(NCS )=0.000 E(NOE )=37.861 | | 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 1300 steps ----------------------- | E(kin)+E(total)=548.591 E(kin)=49.111 temperature=3.412 | | Etotal =544.760 grad(E)=0.728 E(BOND)=75.717 E(ANGL)=47.851 | | E(DIHE)=81.961 E(IMPR)=11.572 E(VDW )=92.540 E(ELEC)=355.295 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=7.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2676.328 E(kin)=7245.446 temperature=503.358 | | Etotal =-9921.774 grad(E)=33.445 E(BOND)=2123.959 E(ANGL)=1956.475 | | E(DIHE)=1491.689 E(IMPR)=176.355 E(VDW )=548.096 E(ELEC)=-16274.721 | | E(HARM)=0.000 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=39.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.482 E(kin)=7213.523 temperature=501.140 | | Etotal =-9807.004 grad(E)=34.394 E(BOND)=2179.613 E(ANGL)=1979.500 | | E(DIHE)=1493.408 E(IMPR)=181.300 E(VDW )=486.397 E(ELEC)=-16180.328 | | E(HARM)=0.000 E(CDIH)=14.170 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 50 steps ----------------------- | E(kin)+E(total)=32.849 E(kin)=48.092 temperature=3.341 | | Etotal =60.476 grad(E)=0.466 E(BOND)=33.656 E(ANGL)=44.085 | | E(DIHE)=11.167 E(IMPR)=8.052 E(VDW )=28.637 E(ELEC)=50.730 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=8.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2008.639 E(kin)=7206.167 temperature=500.629 | | Etotal =-9214.806 grad(E)=35.179 E(BOND)=2251.075 E(ANGL)=1990.773 | | E(DIHE)=1533.431 E(IMPR)=166.434 E(VDW )=548.413 E(ELEC)=-15757.267 | | E(HARM)=0.000 E(CDIH)=14.434 E(NCS )=0.000 E(NOE )=37.901 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=550.455 E(kin)=49.095 temperature=3.411 | | Etotal =547.171 grad(E)=0.736 E(BOND)=75.889 E(ANGL)=47.768 | | E(DIHE)=80.839 E(IMPR)=11.826 E(VDW )=91.786 E(ELEC)=358.522 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=7.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2663.906 E(kin)=7222.259 temperature=501.747 | | Etotal =-9886.165 grad(E)=33.970 E(BOND)=2203.553 E(ANGL)=1937.760 | | E(DIHE)=1496.823 E(IMPR)=168.871 E(VDW )=616.835 E(ELEC)=-16371.842 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=47.785 | | 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)=-2654.888 E(kin)=7196.123 temperature=499.931 | | Etotal =-9851.010 grad(E)=34.461 E(BOND)=2186.906 E(ANGL)=1972.058 | | E(DIHE)=1489.183 E(IMPR)=175.733 E(VDW )=552.235 E(ELEC)=-16280.832 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=41.104 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.743 E(kin)=45.974 temperature=3.194 | | Etotal =52.633 grad(E)=0.417 E(BOND)=30.373 E(ANGL)=33.828 | | E(DIHE)=9.561 E(IMPR)=7.955 E(VDW )=24.123 E(ELEC)=32.985 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=7.907 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2031.720 E(kin)=7205.808 temperature=500.604 | | Etotal =-9237.528 grad(E)=35.153 E(BOND)=2248.784 E(ANGL)=1990.104 | | E(DIHE)=1531.850 E(IMPR)=166.766 E(VDW )=548.550 E(ELEC)=-15775.966 | | E(HARM)=0.000 E(CDIH)=14.369 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=553.699 E(kin)=49.022 temperature=3.406 | | Etotal =550.220 grad(E)=0.739 E(BOND)=75.685 E(ANGL)=47.468 | | E(DIHE)=79.827 E(IMPR)=11.837 E(VDW )=90.251 E(ELEC)=365.276 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=7.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2689.688 E(kin)=7227.018 temperature=502.078 | | Etotal =-9916.707 grad(E)=34.064 E(BOND)=2117.836 E(ANGL)=1998.587 | | E(DIHE)=1479.437 E(IMPR)=185.328 E(VDW )=509.991 E(ELEC)=-16238.201 | | E(HARM)=0.000 E(CDIH)=7.209 E(NCS )=0.000 E(NOE )=23.107 | | 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)=-2708.776 E(kin)=7201.007 temperature=500.271 | | Etotal =-9909.783 grad(E)=34.374 E(BOND)=2177.827 E(ANGL)=1997.213 | | E(DIHE)=1496.060 E(IMPR)=180.864 E(VDW )=503.856 E(ELEC)=-16310.762 | | E(HARM)=0.000 E(CDIH)=12.630 E(NCS )=0.000 E(NOE )=32.529 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.042 E(kin)=41.815 temperature=2.905 | | Etotal =46.282 grad(E)=0.331 E(BOND)=30.198 E(ANGL)=45.955 | | E(DIHE)=6.606 E(IMPR)=4.846 E(VDW )=69.519 E(ELEC)=73.836 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=7.527 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2055.066 E(kin)=7205.643 temperature=500.593 | | Etotal =-9260.709 grad(E)=35.126 E(BOND)=2246.337 E(ANGL)=1990.349 | | E(DIHE)=1530.616 E(IMPR)=167.252 E(VDW )=547.009 E(ELEC)=-15794.407 | | E(HARM)=0.000 E(CDIH)=14.309 E(NCS )=0.000 E(NOE )=37.826 | | E(COUP)=0.000 E(CARB)=0.000 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)=557.941 E(kin)=48.799 temperature=3.390 | | Etotal =554.457 grad(E)=0.742 E(BOND)=75.695 E(ANGL)=47.434 | | E(DIHE)=78.719 E(IMPR)=11.946 E(VDW )=89.986 E(ELEC)=372.204 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=7.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2682.336 E(kin)=7155.987 temperature=497.143 | | Etotal =-9838.323 grad(E)=34.582 E(BOND)=2152.395 E(ANGL)=1934.563 | | E(DIHE)=1485.929 E(IMPR)=182.085 E(VDW )=479.938 E(ELEC)=-16127.828 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=40.776 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2690.603 E(kin)=7195.639 temperature=499.898 | | Etotal =-9886.242 grad(E)=34.500 E(BOND)=2185.661 E(ANGL)=1961.465 | | E(DIHE)=1477.749 E(IMPR)=172.024 E(VDW )=440.032 E(ELEC)=-16170.259 | | E(HARM)=0.000 E(CDIH)=16.897 E(NCS )=0.000 E(NOE )=30.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.162 E(kin)=40.034 temperature=2.781 | | Etotal =42.711 grad(E)=0.271 E(BOND)=36.943 E(ANGL)=35.962 | | E(DIHE)=5.092 E(IMPR)=5.853 E(VDW )=35.560 E(ELEC)=48.090 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2076.251 E(kin)=7205.309 temperature=500.570 | | Etotal =-9281.560 grad(E)=35.105 E(BOND)=2244.314 E(ANGL)=1989.387 | | E(DIHE)=1528.854 E(IMPR)=167.411 E(VDW )=543.443 E(ELEC)=-15806.935 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=37.572 | | 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 1500 steps ----------------------- | E(kin)+E(total)=560.310 E(kin)=48.566 temperature=3.374 | | Etotal =556.637 grad(E)=0.740 E(BOND)=75.517 E(ANGL)=47.382 | | E(DIHE)=77.981 E(IMPR)=11.825 E(VDW )=90.766 E(ELEC)=372.219 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=7.784 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2630.580 E(kin)=7205.341 temperature=500.572 | | Etotal =-9835.921 grad(E)=34.632 E(BOND)=2160.220 E(ANGL)=1952.525 | | E(DIHE)=1450.290 E(IMPR)=165.528 E(VDW )=421.328 E(ELEC)=-16028.706 | | E(HARM)=0.000 E(CDIH)=10.819 E(NCS )=0.000 E(NOE )=32.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2613.181 E(kin)=7192.174 temperature=499.657 | | Etotal =-9805.355 grad(E)=34.575 E(BOND)=2189.877 E(ANGL)=1961.575 | | E(DIHE)=1473.947 E(IMPR)=177.602 E(VDW )=450.719 E(ELEC)=-16108.006 | | E(HARM)=0.000 E(CDIH)=14.613 E(NCS )=0.000 E(NOE )=34.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.640 E(kin)=42.631 temperature=2.962 | | Etotal =38.950 grad(E)=0.203 E(BOND)=36.812 E(ANGL)=29.130 | | E(DIHE)=14.123 E(IMPR)=7.850 E(VDW )=25.655 E(ELEC)=44.561 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=4.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2093.571 E(kin)=7204.885 temperature=500.540 | | Etotal =-9298.457 grad(E)=35.088 E(BOND)=2242.558 E(ANGL)=1988.489 | | E(DIHE)=1527.083 E(IMPR)=167.740 E(VDW )=540.452 E(ELEC)=-15816.647 | | E(HARM)=0.000 E(CDIH)=14.402 E(NCS )=0.000 E(NOE )=37.467 | | 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 1550 steps ----------------------- | E(kin)+E(total)=559.316 E(kin)=48.441 temperature=3.365 | | Etotal =555.395 grad(E)=0.735 E(BOND)=75.201 E(ANGL)=47.161 | | E(DIHE)=77.366 E(IMPR)=11.855 E(VDW )=90.897 E(ELEC)=370.097 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=7.727 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2483.350 E(kin)=7188.404 temperature=499.395 | | Etotal =-9671.754 grad(E)=34.881 E(BOND)=2228.438 E(ANGL)=1957.135 | | E(DIHE)=1490.892 E(IMPR)=178.768 E(VDW )=430.189 E(ELEC)=-15992.465 | | E(HARM)=0.000 E(CDIH)=11.466 E(NCS )=0.000 E(NOE )=23.823 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2551.526 E(kin)=7179.164 temperature=498.753 | | Etotal =-9730.690 grad(E)=34.648 E(BOND)=2190.524 E(ANGL)=1972.296 | | E(DIHE)=1482.180 E(IMPR)=167.816 E(VDW )=426.434 E(ELEC)=-16017.543 | | E(HARM)=0.000 E(CDIH)=16.122 E(NCS )=0.000 E(NOE )=31.480 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.689 E(kin)=38.380 temperature=2.666 | | Etotal =53.885 grad(E)=0.268 E(BOND)=34.110 E(ANGL)=28.388 | | E(DIHE)=10.697 E(IMPR)=4.969 E(VDW )=23.384 E(ELEC)=29.439 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=3.650 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2107.882 E(kin)=7204.082 temperature=500.484 | | Etotal =-9311.964 grad(E)=35.075 E(BOND)=2240.932 E(ANGL)=1987.983 | | E(DIHE)=1525.679 E(IMPR)=167.742 E(VDW )=536.889 E(ELEC)=-15822.925 | | E(HARM)=0.000 E(CDIH)=14.456 E(NCS )=0.000 E(NOE )=37.280 | | 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 1600 steps ----------------------- | E(kin)+E(total)=556.300 E(kin)=48.366 temperature=3.360 | | Etotal =551.879 grad(E)=0.729 E(BOND)=74.811 E(ANGL)=46.773 | | E(DIHE)=76.570 E(IMPR)=11.701 E(VDW )=91.732 E(ELEC)=365.978 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=7.703 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2468.012 E(kin)=7103.976 temperature=493.530 | | Etotal =-9571.988 grad(E)=35.346 E(BOND)=2247.932 E(ANGL)=2046.321 | | E(DIHE)=1469.077 E(IMPR)=170.597 E(VDW )=542.852 E(ELEC)=-16096.527 | | E(HARM)=0.000 E(CDIH)=15.755 E(NCS )=0.000 E(NOE )=32.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2485.664 E(kin)=7193.835 temperature=499.773 | | Etotal =-9679.499 grad(E)=34.754 E(BOND)=2188.976 E(ANGL)=1978.828 | | E(DIHE)=1478.233 E(IMPR)=168.444 E(VDW )=431.345 E(ELEC)=-15971.982 | | E(HARM)=0.000 E(CDIH)=14.197 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)=22.187 E(kin)=38.123 temperature=2.648 | | Etotal =44.102 grad(E)=0.294 E(BOND)=33.598 E(ANGL)=32.196 | | E(DIHE)=11.023 E(IMPR)=8.094 E(VDW )=48.654 E(ELEC)=66.135 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=6.513 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2119.330 E(kin)=7203.771 temperature=500.463 | | Etotal =-9323.101 grad(E)=35.065 E(BOND)=2239.358 E(ANGL)=1987.706 | | E(DIHE)=1524.242 E(IMPR)=167.763 E(VDW )=533.690 E(ELEC)=-15827.442 | | E(HARM)=0.000 E(CDIH)=14.448 E(NCS )=0.000 E(NOE )=37.134 | | E(COUP)=0.000 E(CARB)=0.000 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)=551.635 E(kin)=48.120 temperature=3.343 | | Etotal =547.147 grad(E)=0.722 E(BOND)=74.436 E(ANGL)=46.425 | | E(DIHE)=75.863 E(IMPR)=11.609 E(VDW )=92.514 E(ELEC)=361.479 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=7.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2562.733 E(kin)=7192.409 temperature=499.674 | | Etotal =-9755.142 grad(E)=35.062 E(BOND)=2227.457 E(ANGL)=2047.800 | | E(DIHE)=1481.701 E(IMPR)=171.521 E(VDW )=386.961 E(ELEC)=-16122.325 | | E(HARM)=0.000 E(CDIH)=19.526 E(NCS )=0.000 E(NOE )=32.217 | | 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)=-2501.580 E(kin)=7210.774 temperature=500.949 | | Etotal =-9712.355 grad(E)=34.761 E(BOND)=2198.596 E(ANGL)=2026.868 | | E(DIHE)=1471.355 E(IMPR)=168.298 E(VDW )=426.942 E(ELEC)=-16055.023 | | E(HARM)=0.000 E(CDIH)=12.865 E(NCS )=0.000 E(NOE )=37.745 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.168 E(kin)=44.198 temperature=3.071 | | Etotal =62.324 grad(E)=0.363 E(BOND)=35.216 E(ANGL)=31.664 | | E(DIHE)=13.685 E(IMPR)=3.421 E(VDW )=73.442 E(ELEC)=46.690 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=5.532 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2130.573 E(kin)=7203.977 temperature=500.477 | | Etotal =-9334.550 grad(E)=35.056 E(BOND)=2238.159 E(ANGL)=1988.858 | | E(DIHE)=1522.686 E(IMPR)=167.779 E(VDW )=530.551 E(ELEC)=-15834.136 | | E(HARM)=0.000 E(CDIH)=14.402 E(NCS )=0.000 E(NOE )=37.152 | | 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 1700 steps ----------------------- | E(kin)+E(total)=547.332 E(kin)=48.024 temperature=3.336 | | Etotal =543.143 grad(E)=0.716 E(BOND)=73.903 E(ANGL)=46.532 | | E(DIHE)=75.308 E(IMPR)=11.453 E(VDW )=93.760 E(ELEC)=358.282 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=7.660 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2526.223 E(kin)=7166.046 temperature=497.842 | | Etotal =-9692.270 grad(E)=35.381 E(BOND)=2245.215 E(ANGL)=2046.971 | | E(DIHE)=1497.557 E(IMPR)=180.861 E(VDW )=418.752 E(ELEC)=-16126.059 | | E(HARM)=0.000 E(CDIH)=13.257 E(NCS )=0.000 E(NOE )=31.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.835 E(kin)=7193.223 temperature=499.730 | | Etotal =-9765.058 grad(E)=34.721 E(BOND)=2187.657 E(ANGL)=1997.989 | | E(DIHE)=1494.940 E(IMPR)=163.947 E(VDW )=383.498 E(ELEC)=-16040.524 | | E(HARM)=0.000 E(CDIH)=13.418 E(NCS )=0.000 E(NOE )=34.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.356 E(kin)=41.557 temperature=2.887 | | Etotal =55.852 grad(E)=0.364 E(BOND)=36.212 E(ANGL)=36.537 | | E(DIHE)=4.881 E(IMPR)=7.832 E(VDW )=21.648 E(ELEC)=52.931 | | E(HARM)=0.000 E(CDIH)=4.375 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 1750 steps ----------------------------- | E(kin)+E(total)=-2143.180 E(kin)=7203.670 temperature=500.456 | | Etotal =-9346.850 grad(E)=35.046 E(BOND)=2236.716 E(ANGL)=1989.119 | | E(DIHE)=1521.893 E(IMPR)=167.670 E(VDW )=526.349 E(ELEC)=-15840.033 | | E(HARM)=0.000 E(CDIH)=14.374 E(NCS )=0.000 E(NOE )=37.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=544.475 E(kin)=47.885 temperature=3.327 | | Etotal =540.193 grad(E)=0.710 E(BOND)=73.579 E(ANGL)=46.301 | | E(DIHE)=74.373 E(IMPR)=11.383 E(VDW )=95.674 E(ELEC)=354.910 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=7.602 | | 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 597502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2610.157 E(kin)=7214.277 temperature=501.193 | | Etotal =-9824.434 grad(E)=34.700 E(BOND)=2214.815 E(ANGL)=1960.840 | | E(DIHE)=1468.216 E(IMPR)=174.988 E(VDW )=391.815 E(ELEC)=-16082.168 | | E(HARM)=0.000 E(CDIH)=11.280 E(NCS )=0.000 E(NOE )=35.778 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.534 E(kin)=7207.105 temperature=500.694 | | Etotal =-9794.639 grad(E)=34.696 E(BOND)=2184.140 E(ANGL)=2003.108 | | E(DIHE)=1483.368 E(IMPR)=174.200 E(VDW )=442.927 E(ELEC)=-16135.940 | | E(HARM)=0.000 E(CDIH)=14.136 E(NCS )=0.000 E(NOE )=39.422 | | 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)=37.023 E(kin)=40.204 temperature=2.793 | | Etotal =52.919 grad(E)=0.368 E(BOND)=35.396 E(ANGL)=33.351 | | E(DIHE)=9.975 E(IMPR)=7.453 E(VDW )=45.583 E(ELEC)=45.660 | | E(HARM)=0.000 E(CDIH)=3.776 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2155.523 E(kin)=7203.765 temperature=500.462 | | Etotal =-9359.289 grad(E)=35.037 E(BOND)=2235.255 E(ANGL)=1989.507 | | E(DIHE)=1520.823 E(IMPR)=167.851 E(VDW )=524.032 E(ELEC)=-15848.252 | | E(HARM)=0.000 E(CDIH)=14.367 E(NCS )=0.000 E(NOE )=37.127 | | E(COUP)=0.000 E(CARB)=0.000 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)=541.838 E(kin)=47.691 temperature=3.313 | | Etotal =537.769 grad(E)=0.705 E(BOND)=73.300 E(ANGL)=46.048 | | E(DIHE)=73.624 E(IMPR)=11.343 E(VDW )=95.629 E(ELEC)=353.390 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=7.602 | | 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 597441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2627.239 E(kin)=7145.152 temperature=496.390 | | Etotal =-9772.391 grad(E)=34.831 E(BOND)=2190.057 E(ANGL)=2026.722 | | E(DIHE)=1457.969 E(IMPR)=176.422 E(VDW )=413.763 E(ELEC)=-16079.199 | | E(HARM)=0.000 E(CDIH)=14.497 E(NCS )=0.000 E(NOE )=27.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2605.651 E(kin)=7197.741 temperature=500.044 | | Etotal =-9803.392 grad(E)=34.733 E(BOND)=2183.336 E(ANGL)=2012.952 | | E(DIHE)=1460.594 E(IMPR)=167.902 E(VDW )=394.353 E(ELEC)=-16072.591 | | E(HARM)=0.000 E(CDIH)=14.821 E(NCS )=0.000 E(NOE )=35.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.381 E(kin)=43.132 temperature=2.996 | | Etotal =47.460 grad(E)=0.204 E(BOND)=37.128 E(ANGL)=36.042 | | E(DIHE)=11.774 E(IMPR)=7.520 E(VDW )=37.092 E(ELEC)=40.412 | | E(HARM)=0.000 E(CDIH)=3.445 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2167.689 E(kin)=7203.603 temperature=500.451 | | Etotal =-9371.292 grad(E)=35.028 E(BOND)=2233.852 E(ANGL)=1990.141 | | E(DIHE)=1519.196 E(IMPR)=167.852 E(VDW )=520.527 E(ELEC)=-15854.315 | | E(HARM)=0.000 E(CDIH)=14.379 E(NCS )=0.000 E(NOE )=37.076 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=539.446 E(kin)=47.584 temperature=3.306 | | Etotal =535.375 grad(E)=0.698 E(BOND)=73.047 E(ANGL)=45.964 | | E(DIHE)=73.302 E(IMPR)=11.257 E(VDW )=96.835 E(ELEC)=350.538 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=7.527 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2606.686 E(kin)=7232.312 temperature=502.446 | | Etotal =-9838.997 grad(E)=34.684 E(BOND)=2119.458 E(ANGL)=2036.198 | | E(DIHE)=1451.645 E(IMPR)=171.470 E(VDW )=414.897 E(ELEC)=-16083.260 | | E(HARM)=0.000 E(CDIH)=17.900 E(NCS )=0.000 E(NOE )=32.696 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2599.531 E(kin)=7196.933 temperature=499.988 | | Etotal =-9796.464 grad(E)=34.722 E(BOND)=2183.801 E(ANGL)=2027.289 | | E(DIHE)=1453.375 E(IMPR)=169.213 E(VDW )=425.803 E(ELEC)=-16107.478 | | E(HARM)=0.000 E(CDIH)=15.621 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 50 steps ----------------------- | E(kin)+E(total)=22.607 E(kin)=41.832 temperature=2.906 | | Etotal =46.239 grad(E)=0.331 E(BOND)=36.250 E(ANGL)=39.321 | | E(DIHE)=6.025 E(IMPR)=4.099 E(VDW )=23.077 E(ELEC)=33.134 | | E(HARM)=0.000 E(CDIH)=4.365 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 1900 steps ----------------------------- | E(kin)+E(total)=-2179.053 E(kin)=7203.427 temperature=500.439 | | Etotal =-9382.480 grad(E)=35.020 E(BOND)=2232.535 E(ANGL)=1991.119 | | E(DIHE)=1517.463 E(IMPR)=167.888 E(VDW )=518.034 E(ELEC)=-15860.978 | | E(HARM)=0.000 E(CDIH)=14.412 E(NCS )=0.000 E(NOE )=37.046 | | E(COUP)=0.000 E(CARB)=0.000 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)=536.783 E(kin)=47.453 temperature=3.297 | | Etotal =532.703 grad(E)=0.693 E(BOND)=72.761 E(ANGL)=46.186 | | E(DIHE)=73.101 E(IMPR)=11.130 E(VDW )=96.821 E(ELEC)=348.302 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=7.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2589.647 E(kin)=7144.428 temperature=496.340 | | Etotal =-9734.075 grad(E)=34.663 E(BOND)=2140.833 E(ANGL)=2047.492 | | E(DIHE)=1458.868 E(IMPR)=168.070 E(VDW )=517.221 E(ELEC)=-16124.313 | | E(HARM)=0.000 E(CDIH)=9.492 E(NCS )=0.000 E(NOE )=48.262 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2619.232 E(kin)=7192.571 temperature=499.685 | | Etotal =-9811.803 grad(E)=34.622 E(BOND)=2176.098 E(ANGL)=2005.131 | | E(DIHE)=1452.740 E(IMPR)=169.028 E(VDW )=434.612 E(ELEC)=-16100.691 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=39.728 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.007 E(kin)=33.503 temperature=2.328 | | Etotal =37.086 grad(E)=0.235 E(BOND)=34.207 E(ANGL)=39.024 | | E(DIHE)=3.523 E(IMPR)=4.445 E(VDW )=35.190 E(ELEC)=37.435 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=3.265 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2190.340 E(kin)=7203.149 temperature=500.420 | | Etotal =-9393.489 grad(E)=35.010 E(BOND)=2231.088 E(ANGL)=1991.478 | | E(DIHE)=1515.804 E(IMPR)=167.917 E(VDW )=515.895 E(ELEC)=-15867.124 | | E(HARM)=0.000 E(CDIH)=14.339 E(NCS )=0.000 E(NOE )=37.115 | | E(COUP)=0.000 E(CARB)=0.000 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)=534.409 E(kin)=47.178 temperature=3.278 | | Etotal =530.223 grad(E)=0.688 E(BOND)=72.581 E(ANGL)=46.069 | | E(DIHE)=72.881 E(IMPR)=11.011 E(VDW )=96.641 E(ELEC)=345.941 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=7.396 | | 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 595549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2573.153 E(kin)=7227.218 temperature=502.092 | | Etotal =-9800.371 grad(E)=34.290 E(BOND)=2198.060 E(ANGL)=1977.108 | | E(DIHE)=1469.708 E(IMPR)=168.358 E(VDW )=423.334 E(ELEC)=-16085.470 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=38.064 | | 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)=-2562.946 E(kin)=7195.864 temperature=499.914 | | Etotal =-9758.810 grad(E)=34.763 E(BOND)=2190.819 E(ANGL)=1998.831 | | E(DIHE)=1463.176 E(IMPR)=167.865 E(VDW )=456.913 E(ELEC)=-16093.381 | | E(HARM)=0.000 E(CDIH)=16.287 E(NCS )=0.000 E(NOE )=40.679 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.780 E(kin)=47.268 temperature=3.284 | | Etotal =50.013 grad(E)=0.382 E(BOND)=35.591 E(ANGL)=48.586 | | E(DIHE)=7.865 E(IMPR)=6.953 E(VDW )=37.551 E(ELEC)=54.861 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=5.149 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2199.655 E(kin)=7202.967 temperature=500.407 | | Etotal =-9402.622 grad(E)=35.004 E(BOND)=2230.081 E(ANGL)=1991.662 | | E(DIHE)=1514.488 E(IMPR)=167.916 E(VDW )=514.421 E(ELEC)=-15872.781 | | E(HARM)=0.000 E(CDIH)=14.387 E(NCS )=0.000 E(NOE )=37.204 | | 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 2000 steps ----------------------- | E(kin)+E(total)=530.892 E(kin)=47.194 temperature=3.279 | | Etotal =526.710 grad(E)=0.683 E(BOND)=72.163 E(ANGL)=46.148 | | E(DIHE)=72.442 E(IMPR)=10.928 E(VDW )=96.052 E(ELEC)=343.521 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=7.370 | | E(COUP)=0.000 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] : -16.57402 10.91782 -11.47518 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: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4829 SELRPN: 0 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.00006 -0.02212 0.00092 ang. mom. [amu A/ps] : 55996.07864 -80288.55033-100472.77555 kin. ener. [Kcal/mol] : 0.14149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 12238 exclusions, 4145 interactions(1-4) and 8093 GB exclusions NBONDS: found 594502 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)=-1511.383 E(kin)=7227.741 temperature=502.128 | | Etotal =-8739.124 grad(E)=33.811 E(BOND)=2158.661 E(ANGL)=2030.606 | | E(DIHE)=2449.513 E(IMPR)=235.701 E(VDW )=423.334 E(ELEC)=-16085.470 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=38.064 | | 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 594173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1572.282 E(kin)=7174.382 temperature=498.421 | | Etotal =-8746.664 grad(E)=34.822 E(BOND)=2248.804 E(ANGL)=2038.620 | | E(DIHE)=2329.375 E(IMPR)=199.171 E(VDW )=374.016 E(ELEC)=-16005.674 | | E(HARM)=0.000 E(CDIH)=25.721 E(NCS )=0.000 E(NOE )=43.303 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1533.916 E(kin)=7205.708 temperature=500.597 | | Etotal =-8739.623 grad(E)=34.923 E(BOND)=2250.165 E(ANGL)=2012.023 | | E(DIHE)=2342.393 E(IMPR)=209.914 E(VDW )=395.101 E(ELEC)=-16008.720 | | E(HARM)=0.000 E(CDIH)=17.223 E(NCS )=0.000 E(NOE )=42.277 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.618 E(kin)=69.703 temperature=4.842 | | Etotal =83.963 grad(E)=0.541 E(BOND)=48.317 E(ANGL)=46.814 | | E(DIHE)=34.870 E(IMPR)=9.735 E(VDW )=33.142 E(ELEC)=58.382 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=3.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1624.720 E(kin)=7235.476 temperature=502.665 | | Etotal =-8860.197 grad(E)=34.882 E(BOND)=2279.967 E(ANGL)=1934.216 | | E(DIHE)=2310.977 E(IMPR)=192.880 E(VDW )=481.342 E(ELEC)=-16128.500 | | E(HARM)=0.000 E(CDIH)=22.063 E(NCS )=0.000 E(NOE )=46.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1624.983 E(kin)=7205.374 temperature=500.574 | | Etotal =-8830.357 grad(E)=34.834 E(BOND)=2244.557 E(ANGL)=1967.660 | | E(DIHE)=2323.644 E(IMPR)=200.696 E(VDW )=367.858 E(ELEC)=-15996.600 | | E(HARM)=0.000 E(CDIH)=15.334 E(NCS )=0.000 E(NOE )=46.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.402 E(kin)=52.764 temperature=3.666 | | Etotal =52.034 grad(E)=0.236 E(BOND)=45.105 E(ANGL)=42.962 | | E(DIHE)=11.196 E(IMPR)=10.334 E(VDW )=56.311 E(ELEC)=46.508 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=7.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1579.450 E(kin)=7205.541 temperature=500.586 | | Etotal =-8784.990 grad(E)=34.879 E(BOND)=2247.361 E(ANGL)=1989.841 | | E(DIHE)=2333.018 E(IMPR)=205.305 E(VDW )=381.480 E(ELEC)=-16002.660 | | E(HARM)=0.000 E(CDIH)=16.278 E(NCS )=0.000 E(NOE )=44.386 | | E(COUP)=0.000 E(CARB)=0.000 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)=61.622 E(kin)=61.817 temperature=4.295 | | Etotal =83.288 grad(E)=0.420 E(BOND)=46.823 E(ANGL)=50.107 | | E(DIHE)=27.541 E(IMPR)=11.046 E(VDW )=48.169 E(ELEC)=53.127 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=5.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1691.731 E(kin)=7133.478 temperature=495.579 | | Etotal =-8825.209 grad(E)=34.819 E(BOND)=2285.463 E(ANGL)=2001.769 | | E(DIHE)=2310.563 E(IMPR)=208.803 E(VDW )=380.201 E(ELEC)=-16059.174 | | E(HARM)=0.000 E(CDIH)=16.482 E(NCS )=0.000 E(NOE )=30.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1692.425 E(kin)=7202.552 temperature=500.378 | | Etotal =-8894.976 grad(E)=34.800 E(BOND)=2254.267 E(ANGL)=1975.385 | | E(DIHE)=2321.910 E(IMPR)=201.258 E(VDW )=434.123 E(ELEC)=-16138.035 | | E(HARM)=0.000 E(CDIH)=14.719 E(NCS )=0.000 E(NOE )=41.397 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.224 E(kin)=49.196 temperature=3.418 | | Etotal =50.790 grad(E)=0.301 E(BOND)=42.441 E(ANGL)=34.547 | | E(DIHE)=13.792 E(IMPR)=8.585 E(VDW )=42.932 E(ELEC)=59.564 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=5.808 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1617.108 E(kin)=7204.544 temperature=500.517 | | Etotal =-8821.652 grad(E)=34.852 E(BOND)=2249.663 E(ANGL)=1985.022 | | E(DIHE)=2329.315 E(IMPR)=203.956 E(VDW )=399.028 E(ELEC)=-16047.785 | | E(HARM)=0.000 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=43.390 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=75.315 E(kin)=57.933 temperature=4.025 | | Etotal =90.403 grad(E)=0.386 E(BOND)=45.526 E(ANGL)=46.023 | | E(DIHE)=24.424 E(IMPR)=10.467 E(VDW )=52.698 E(ELEC)=84.480 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=6.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1653.728 E(kin)=7226.749 temperature=502.059 | | Etotal =-8880.478 grad(E)=34.832 E(BOND)=2300.210 E(ANGL)=1941.363 | | E(DIHE)=2307.163 E(IMPR)=218.053 E(VDW )=390.408 E(ELEC)=-16089.959 | | E(HARM)=0.000 E(CDIH)=20.417 E(NCS )=0.000 E(NOE )=31.867 | | 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)=-1620.405 E(kin)=7195.443 temperature=499.884 | | Etotal =-8815.847 grad(E)=34.934 E(BOND)=2264.265 E(ANGL)=1974.665 | | E(DIHE)=2317.201 E(IMPR)=200.812 E(VDW )=390.251 E(ELEC)=-16012.832 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=35.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.697 E(kin)=41.369 temperature=2.874 | | Etotal =49.136 grad(E)=0.155 E(BOND)=41.852 E(ANGL)=36.671 | | E(DIHE)=7.622 E(IMPR)=9.045 E(VDW )=19.043 E(ELEC)=51.175 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=5.987 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1617.932 E(kin)=7202.269 temperature=500.358 | | Etotal =-8820.201 grad(E)=34.873 E(BOND)=2253.314 E(ANGL)=1982.433 | | E(DIHE)=2326.287 E(IMPR)=203.170 E(VDW )=396.834 E(ELEC)=-16039.046 | | E(HARM)=0.000 E(CDIH)=15.290 E(NCS )=0.000 E(NOE )=41.519 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=67.638 E(kin)=54.411 temperature=3.780 | | Etotal =82.094 grad(E)=0.345 E(BOND)=45.081 E(ANGL)=44.101 | | E(DIHE)=22.123 E(IMPR)=10.221 E(VDW )=46.775 E(ELEC)=78.971 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=6.878 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.00077 0.04221 -0.04021 ang. mom. [amu A/ps] : 122812.64606 75744.02220-359044.26906 kin. ener. [Kcal/mol] : 0.98063 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-2009.331 E(kin)=6773.363 temperature=470.561 | | Etotal =-8782.694 grad(E)=34.338 E(BOND)=2257.724 E(ANGL)=1994.411 | | E(DIHE)=2307.163 E(IMPR)=305.274 E(VDW )=390.408 E(ELEC)=-16089.959 | | E(HARM)=0.000 E(CDIH)=20.417 E(NCS )=0.000 E(NOE )=31.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2264.481 E(kin)=6916.128 temperature=480.480 | | Etotal =-9180.610 grad(E)=33.977 E(BOND)=2204.516 E(ANGL)=1884.346 | | E(DIHE)=2317.763 E(IMPR)=241.665 E(VDW )=408.727 E(ELEC)=-16285.031 | | E(HARM)=0.000 E(CDIH)=8.836 E(NCS )=0.000 E(NOE )=38.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2093.245 E(kin)=6872.226 temperature=477.430 | | Etotal =-8965.471 grad(E)=34.399 E(BOND)=2207.329 E(ANGL)=1949.937 | | E(DIHE)=2305.758 E(IMPR)=250.815 E(VDW )=393.988 E(ELEC)=-16123.325 | | E(HARM)=0.000 E(CDIH)=13.704 E(NCS )=0.000 E(NOE )=36.324 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.464 E(kin)=49.146 temperature=3.414 | | Etotal =107.847 grad(E)=0.250 E(BOND)=40.878 E(ANGL)=39.066 | | E(DIHE)=6.257 E(IMPR)=16.799 E(VDW )=22.254 E(ELEC)=72.036 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=3.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2413.483 E(kin)=6830.250 temperature=474.513 | | Etotal =-9243.733 grad(E)=34.265 E(BOND)=2244.135 E(ANGL)=1810.987 | | E(DIHE)=2313.598 E(IMPR)=221.463 E(VDW )=435.213 E(ELEC)=-16322.034 | | E(HARM)=0.000 E(CDIH)=10.095 E(NCS )=0.000 E(NOE )=42.809 | | 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)=-2362.069 E(kin)=6854.175 temperature=476.176 | | Etotal =-9216.245 grad(E)=34.092 E(BOND)=2184.492 E(ANGL)=1892.255 | | E(DIHE)=2313.668 E(IMPR)=234.513 E(VDW )=463.925 E(ELEC)=-16354.530 | | E(HARM)=0.000 E(CDIH)=12.213 E(NCS )=0.000 E(NOE )=37.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.297 E(kin)=44.528 temperature=3.093 | | Etotal =45.545 grad(E)=0.267 E(BOND)=36.264 E(ANGL)=39.595 | | E(DIHE)=10.306 E(IMPR)=7.255 E(VDW )=25.954 E(ELEC)=40.250 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=4.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2227.657 E(kin)=6863.201 temperature=476.803 | | Etotal =-9090.858 grad(E)=34.245 E(BOND)=2195.910 E(ANGL)=1921.096 | | E(DIHE)=2309.713 E(IMPR)=242.664 E(VDW )=428.956 E(ELEC)=-16238.927 | | E(HARM)=0.000 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=36.771 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.353 E(kin)=47.754 temperature=3.318 | | Etotal =150.248 grad(E)=0.301 E(BOND)=40.292 E(ANGL)=48.772 | | E(DIHE)=9.398 E(IMPR)=15.292 E(VDW )=42.512 E(ELEC)=129.493 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=3.863 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2342.435 E(kin)=6870.800 temperature=477.331 | | Etotal =-9213.235 grad(E)=34.236 E(BOND)=2198.151 E(ANGL)=1919.137 | | E(DIHE)=2332.821 E(IMPR)=225.469 E(VDW )=465.167 E(ELEC)=-16407.096 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=43.938 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.595 E(kin)=6829.334 temperature=474.450 | | Etotal =-9178.929 grad(E)=34.080 E(BOND)=2172.141 E(ANGL)=1891.795 | | E(DIHE)=2317.411 E(IMPR)=224.234 E(VDW )=444.359 E(ELEC)=-16278.698 | | E(HARM)=0.000 E(CDIH)=12.548 E(NCS )=0.000 E(NOE )=37.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.415 E(kin)=46.242 temperature=3.213 | | Etotal =45.330 grad(E)=0.217 E(BOND)=39.967 E(ANGL)=31.551 | | E(DIHE)=7.451 E(IMPR)=7.260 E(VDW )=26.330 E(ELEC)=50.184 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=4.460 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2268.303 E(kin)=6851.912 temperature=476.018 | | Etotal =-9120.215 grad(E)=34.190 E(BOND)=2187.987 E(ANGL)=1911.329 | | E(DIHE)=2312.279 E(IMPR)=236.521 E(VDW )=434.090 E(ELEC)=-16252.184 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=36.941 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.148 E(kin)=49.879 temperature=3.465 | | Etotal =132.130 grad(E)=0.287 E(BOND)=41.717 E(ANGL)=45.918 | | E(DIHE)=9.516 E(IMPR)=15.778 E(VDW )=38.583 E(ELEC)=111.220 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=4.079 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2365.550 E(kin)=6810.532 temperature=473.144 | | Etotal =-9176.082 grad(E)=33.824 E(BOND)=2142.152 E(ANGL)=1952.053 | | E(DIHE)=2316.995 E(IMPR)=227.822 E(VDW )=409.905 E(ELEC)=-16280.018 | | E(HARM)=0.000 E(CDIH)=21.323 E(NCS )=0.000 E(NOE )=33.686 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2422.159 E(kin)=6837.853 temperature=475.042 | | Etotal =-9260.012 grad(E)=33.913 E(BOND)=2166.986 E(ANGL)=1906.952 | | E(DIHE)=2310.239 E(IMPR)=224.547 E(VDW )=450.735 E(ELEC)=-16364.828 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=32.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.935 E(kin)=40.627 temperature=2.822 | | Etotal =49.389 grad(E)=0.167 E(BOND)=36.596 E(ANGL)=36.996 | | E(DIHE)=12.905 E(IMPR)=3.082 E(VDW )=32.293 E(ELEC)=62.793 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=4.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2306.767 E(kin)=6848.397 temperature=475.774 | | Etotal =-9155.164 grad(E)=34.121 E(BOND)=2182.737 E(ANGL)=1910.235 | | E(DIHE)=2311.769 E(IMPR)=233.527 E(VDW )=438.252 E(ELEC)=-16280.345 | | E(HARM)=0.000 E(CDIH)=12.723 E(NCS )=0.000 E(NOE )=35.938 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.803 E(kin)=48.121 temperature=3.343 | | Etotal =131.787 grad(E)=0.288 E(BOND)=41.506 E(ANGL)=43.899 | | E(DIHE)=10.504 E(IMPR)=14.696 E(VDW )=37.804 E(ELEC)=112.438 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=4.453 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.00785 0.06629 -0.02965 ang. mom. [amu A/ps] : 73346.31162 18100.39680 123882.38631 kin. ener. [Kcal/mol] : 1.53922 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-2531.034 E(kin)=6536.701 temperature=454.120 | | Etotal =-9067.735 grad(E)=33.457 E(BOND)=2106.154 E(ANGL)=2005.269 | | E(DIHE)=2316.995 E(IMPR)=318.951 E(VDW )=409.905 E(ELEC)=-16280.018 | | E(HARM)=0.000 E(CDIH)=21.323 E(NCS )=0.000 E(NOE )=33.686 | | 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 595204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2904.843 E(kin)=6522.299 temperature=453.119 | | Etotal =-9427.142 grad(E)=33.074 E(BOND)=2082.453 E(ANGL)=1798.897 | | E(DIHE)=2297.322 E(IMPR)=260.668 E(VDW )=402.211 E(ELEC)=-16319.237 | | E(HARM)=0.000 E(CDIH)=12.802 E(NCS )=0.000 E(NOE )=37.742 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.537 E(kin)=6523.448 temperature=453.199 | | Etotal =-9307.985 grad(E)=33.589 E(BOND)=2098.843 E(ANGL)=1866.609 | | E(DIHE)=2302.220 E(IMPR)=271.419 E(VDW )=408.760 E(ELEC)=-16301.945 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=34.083 | | 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)=124.861 E(kin)=55.574 temperature=3.861 | | Etotal =106.966 grad(E)=0.359 E(BOND)=29.143 E(ANGL)=56.002 | | E(DIHE)=9.593 E(IMPR)=11.821 E(VDW )=25.622 E(ELEC)=42.401 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=5.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3023.869 E(kin)=6441.110 temperature=447.479 | | Etotal =-9464.979 grad(E)=33.606 E(BOND)=2138.964 E(ANGL)=1838.093 | | E(DIHE)=2274.478 E(IMPR)=274.416 E(VDW )=411.743 E(ELEC)=-16466.864 | | E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=49.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2982.970 E(kin)=6491.491 temperature=450.979 | | Etotal =-9474.461 grad(E)=33.369 E(BOND)=2078.004 E(ANGL)=1807.663 | | E(DIHE)=2296.524 E(IMPR)=258.550 E(VDW )=463.047 E(ELEC)=-16426.940 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=38.063 | | 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)=37.218 E(kin)=36.785 temperature=2.556 | | Etotal =43.820 grad(E)=0.192 E(BOND)=35.848 E(ANGL)=30.869 | | E(DIHE)=7.000 E(IMPR)=7.692 E(VDW )=37.361 E(ELEC)=56.973 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=5.606 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2883.753 E(kin)=6507.469 temperature=452.089 | | Etotal =-9391.223 grad(E)=33.479 E(BOND)=2088.424 E(ANGL)=1837.136 | | E(DIHE)=2299.372 E(IMPR)=264.985 E(VDW )=435.904 E(ELEC)=-16364.442 | | E(HARM)=0.000 E(CDIH)=11.326 E(NCS )=0.000 E(NOE )=36.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.394 E(kin)=49.761 temperature=3.457 | | Etotal =116.659 grad(E)=0.308 E(BOND)=34.290 E(ANGL)=53.974 | | E(DIHE)=8.867 E(IMPR)=11.869 E(VDW )=41.987 E(ELEC)=80.174 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=5.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3046.428 E(kin)=6472.856 temperature=449.684 | | Etotal =-9519.284 grad(E)=32.912 E(BOND)=2066.998 E(ANGL)=1807.320 | | E(DIHE)=2284.384 E(IMPR)=260.954 E(VDW )=452.280 E(ELEC)=-16438.083 | | E(HARM)=0.000 E(CDIH)=11.324 E(NCS )=0.000 E(NOE )=35.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3038.807 E(kin)=6479.217 temperature=450.126 | | Etotal =-9518.024 grad(E)=33.298 E(BOND)=2068.658 E(ANGL)=1860.475 | | E(DIHE)=2282.142 E(IMPR)=271.633 E(VDW )=465.418 E(ELEC)=-16514.338 | | E(HARM)=0.000 E(CDIH)=10.112 E(NCS )=0.000 E(NOE )=37.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.320 E(kin)=38.507 temperature=2.675 | | Etotal =39.896 grad(E)=0.235 E(BOND)=35.934 E(ANGL)=32.195 | | E(DIHE)=9.307 E(IMPR)=11.948 E(VDW )=40.835 E(ELEC)=45.158 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=5.007 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2935.438 E(kin)=6498.052 temperature=451.435 | | Etotal =-9433.490 grad(E)=33.419 E(BOND)=2081.835 E(ANGL)=1844.916 | | E(DIHE)=2293.629 E(IMPR)=267.201 E(VDW )=445.742 E(ELEC)=-16414.407 | | E(HARM)=0.000 E(CDIH)=10.922 E(NCS )=0.000 E(NOE )=36.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.996 E(kin)=48.191 temperature=3.348 | | Etotal =114.789 grad(E)=0.298 E(BOND)=36.071 E(ANGL)=49.078 | | E(DIHE)=12.135 E(IMPR)=12.301 E(VDW )=43.871 E(ELEC)=99.790 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=5.569 | | 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 593335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3031.741 E(kin)=6394.746 temperature=444.258 | | Etotal =-9426.486 grad(E)=33.879 E(BOND)=2118.057 E(ANGL)=1849.859 | | E(DIHE)=2281.641 E(IMPR)=260.264 E(VDW )=471.383 E(ELEC)=-16457.588 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=42.952 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2998.424 E(kin)=6475.945 temperature=449.899 | | Etotal =-9474.369 grad(E)=33.380 E(BOND)=2073.121 E(ANGL)=1852.396 | | E(DIHE)=2292.861 E(IMPR)=252.115 E(VDW )=457.370 E(ELEC)=-16453.075 | | E(HARM)=0.000 E(CDIH)=10.702 E(NCS )=0.000 E(NOE )=40.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.732 E(kin)=45.103 temperature=3.133 | | Etotal =47.560 grad(E)=0.326 E(BOND)=33.375 E(ANGL)=37.498 | | E(DIHE)=9.342 E(IMPR)=11.473 E(VDW )=16.894 E(ELEC)=20.157 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=3.158 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2951.185 E(kin)=6492.525 temperature=451.051 | | Etotal =-9443.710 grad(E)=33.409 E(BOND)=2079.656 E(ANGL)=1846.786 | | E(DIHE)=2293.437 E(IMPR)=263.429 E(VDW )=448.649 E(ELEC)=-16424.074 | | E(HARM)=0.000 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=37.541 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.861 E(kin)=48.394 temperature=3.362 | | Etotal =103.736 grad(E)=0.306 E(BOND)=35.616 E(ANGL)=46.567 | | E(DIHE)=11.506 E(IMPR)=13.750 E(VDW )=39.246 E(ELEC)=88.603 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=5.292 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : 0.09767 0.01961 -0.04174 ang. mom. [amu A/ps] : 5929.85245 -46838.50100 25290.19141 kin. ener. [Kcal/mol] : 3.36617 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-3149.982 E(kin)=6158.292 temperature=427.831 | | Etotal =-9308.274 grad(E)=33.581 E(BOND)=2083.919 E(ANGL)=1898.104 | | E(DIHE)=2281.641 E(IMPR)=364.369 E(VDW )=471.383 E(ELEC)=-16457.588 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=42.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3722.603 E(kin)=6172.068 temperature=428.788 | | Etotal =-9894.670 grad(E)=32.498 E(BOND)=2021.302 E(ANGL)=1693.982 | | E(DIHE)=2285.756 E(IMPR)=268.455 E(VDW )=513.629 E(ELEC)=-16714.738 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=28.620 | | 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)=-3515.574 E(kin)=6188.208 temperature=429.909 | | Etotal =-9703.782 grad(E)=32.699 E(BOND)=2042.280 E(ANGL)=1758.769 | | E(DIHE)=2289.588 E(IMPR)=301.275 E(VDW )=478.965 E(ELEC)=-16621.998 | | E(HARM)=0.000 E(CDIH)=11.379 E(NCS )=0.000 E(NOE )=35.960 | | 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 50 steps ----------------------- | E(kin)+E(total)=158.727 E(kin)=58.675 temperature=4.076 | | Etotal =131.484 grad(E)=0.348 E(BOND)=45.150 E(ANGL)=45.533 | | E(DIHE)=8.676 E(IMPR)=26.095 E(VDW )=27.403 E(ELEC)=65.254 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=6.697 | | 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 594264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3825.201 E(kin)=6105.695 temperature=424.177 | | Etotal =-9930.896 grad(E)=32.391 E(BOND)=2076.333 E(ANGL)=1663.496 | | E(DIHE)=2304.385 E(IMPR)=275.140 E(VDW )=482.026 E(ELEC)=-16788.753 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=42.366 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3778.365 E(kin)=6128.730 temperature=425.777 | | Etotal =-9907.096 grad(E)=32.340 E(BOND)=2017.346 E(ANGL)=1702.432 | | E(DIHE)=2294.952 E(IMPR)=276.830 E(VDW )=495.581 E(ELEC)=-16739.882 | | E(HARM)=0.000 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=34.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.843 E(kin)=38.977 temperature=2.708 | | Etotal =43.649 grad(E)=0.292 E(BOND)=42.621 E(ANGL)=26.812 | | E(DIHE)=7.882 E(IMPR)=6.792 E(VDW )=18.059 E(ELEC)=25.356 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=5.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3646.970 E(kin)=6158.469 temperature=427.843 | | Etotal =-9805.439 grad(E)=32.519 E(BOND)=2029.813 E(ANGL)=1730.601 | | E(DIHE)=2292.270 E(IMPR)=289.053 E(VDW )=487.273 E(ELEC)=-16680.940 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=35.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.319 E(kin)=58.012 temperature=4.030 | | Etotal =141.176 grad(E)=0.368 E(BOND)=45.639 E(ANGL)=46.793 | | E(DIHE)=8.712 E(IMPR)=22.648 E(VDW )=24.649 E(ELEC)=76.972 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=6.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3916.418 E(kin)=6184.570 temperature=429.657 | | Etotal =-10100.988 grad(E)=31.667 E(BOND)=1947.003 E(ANGL)=1735.515 | | E(DIHE)=2280.391 E(IMPR)=269.853 E(VDW )=443.536 E(ELEC)=-16827.258 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=38.198 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3855.480 E(kin)=6129.041 temperature=425.799 | | Etotal =-9984.522 grad(E)=32.157 E(BOND)=1987.927 E(ANGL)=1733.396 | | E(DIHE)=2285.403 E(IMPR)=277.340 E(VDW )=467.199 E(ELEC)=-16781.234 | | E(HARM)=0.000 E(CDIH)=11.129 E(NCS )=0.000 E(NOE )=34.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.336 E(kin)=32.051 temperature=2.227 | | Etotal =45.937 grad(E)=0.258 E(BOND)=43.141 E(ANGL)=34.790 | | E(DIHE)=10.326 E(IMPR)=6.696 E(VDW )=17.189 E(ELEC)=31.754 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=4.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3716.473 E(kin)=6148.660 temperature=427.162 | | Etotal =-9865.133 grad(E)=32.398 E(BOND)=2015.851 E(ANGL)=1731.533 | | E(DIHE)=2289.981 E(IMPR)=285.148 E(VDW )=480.581 E(ELEC)=-16714.371 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=34.942 | | E(COUP)=0.000 E(CARB)=0.000 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)=172.971 E(kin)=52.711 temperature=3.662 | | Etotal =145.318 grad(E)=0.376 E(BOND)=48.978 E(ANGL)=43.184 | | E(DIHE)=9.829 E(IMPR)=19.682 E(VDW )=24.353 E(ELEC)=80.754 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=5.927 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4014.292 E(kin)=6183.560 temperature=429.586 | | Etotal =-10197.852 grad(E)=31.647 E(BOND)=1958.977 E(ANGL)=1731.002 | | E(DIHE)=2282.179 E(IMPR)=250.921 E(VDW )=497.186 E(ELEC)=-16962.432 | | E(HARM)=0.000 E(CDIH)=13.449 E(NCS )=0.000 E(NOE )=30.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3972.280 E(kin)=6129.633 temperature=425.840 | | Etotal =-10101.913 grad(E)=32.076 E(BOND)=1986.186 E(ANGL)=1715.823 | | E(DIHE)=2291.128 E(IMPR)=262.345 E(VDW )=477.658 E(ELEC)=-16881.773 | | E(HARM)=0.000 E(CDIH)=10.151 E(NCS )=0.000 E(NOE )=36.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.662 E(kin)=37.376 temperature=2.597 | | Etotal =48.941 grad(E)=0.341 E(BOND)=47.116 E(ANGL)=35.711 | | E(DIHE)=10.810 E(IMPR)=10.802 E(VDW )=20.209 E(ELEC)=38.541 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=5.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3780.425 E(kin)=6143.903 temperature=426.831 | | Etotal =-9924.328 grad(E)=32.318 E(BOND)=2008.435 E(ANGL)=1727.605 | | E(DIHE)=2290.268 E(IMPR)=279.447 E(VDW )=479.851 E(ELEC)=-16756.222 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=35.349 | | 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 200 steps ----------------------- | E(kin)+E(total)=187.017 E(kin)=50.010 temperature=3.474 | | Etotal =164.161 grad(E)=0.393 E(BOND)=50.191 E(ANGL)=41.997 | | E(DIHE)=10.096 E(IMPR)=20.426 E(VDW )=23.420 E(ELEC)=102.551 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 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] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.04506 -0.00449 0.02114 ang. mom. [amu A/ps] : 128032.24976 -92662.50316 -73398.49267 kin. ener. [Kcal/mol] : 0.72069 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-4291.655 E(kin)=5787.242 temperature=402.053 | | Etotal =-10078.897 grad(E)=31.448 E(BOND)=1929.462 E(ANGL)=1779.104 | | E(DIHE)=2282.179 E(IMPR)=351.290 E(VDW )=497.186 E(ELEC)=-16962.432 | | E(HARM)=0.000 E(CDIH)=13.449 E(NCS )=0.000 E(NOE )=30.864 | | 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 599955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4702.708 E(kin)=5758.761 temperature=400.075 | | Etotal =-10461.470 grad(E)=31.004 E(BOND)=1908.701 E(ANGL)=1649.189 | | E(DIHE)=2283.006 E(IMPR)=264.015 E(VDW )=464.601 E(ELEC)=-17080.115 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=42.892 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4563.378 E(kin)=5807.802 temperature=403.482 | | Etotal =-10371.179 grad(E)=31.033 E(BOND)=1892.007 E(ANGL)=1640.707 | | E(DIHE)=2290.331 E(IMPR)=296.974 E(VDW )=470.594 E(ELEC)=-17013.116 | | E(HARM)=0.000 E(CDIH)=11.394 E(NCS )=0.000 E(NOE )=39.931 | | 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)=131.706 E(kin)=47.063 temperature=3.270 | | Etotal =110.079 grad(E)=0.334 E(BOND)=44.771 E(ANGL)=36.644 | | E(DIHE)=11.589 E(IMPR)=21.627 E(VDW )=14.767 E(ELEC)=50.450 | | E(HARM)=0.000 E(CDIH)=4.219 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 | ------------------------------------------------------------------------------- NBONDS: found 599662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4756.216 E(kin)=5702.308 temperature=396.153 | | Etotal =-10458.523 grad(E)=30.975 E(BOND)=1925.184 E(ANGL)=1652.328 | | E(DIHE)=2275.869 E(IMPR)=299.744 E(VDW )=501.434 E(ELEC)=-17165.276 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=43.376 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4707.986 E(kin)=5762.794 temperature=400.355 | | Etotal =-10470.780 grad(E)=30.861 E(BOND)=1880.646 E(ANGL)=1620.071 | | E(DIHE)=2293.155 E(IMPR)=266.022 E(VDW )=488.281 E(ELEC)=-17066.302 | | E(HARM)=0.000 E(CDIH)=11.453 E(NCS )=0.000 E(NOE )=35.895 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.066 E(kin)=36.533 temperature=2.538 | | Etotal =48.605 grad(E)=0.200 E(BOND)=45.348 E(ANGL)=31.430 | | E(DIHE)=5.824 E(IMPR)=14.424 E(VDW )=18.547 E(ELEC)=57.435 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=5.325 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4635.682 E(kin)=5785.298 temperature=401.918 | | Etotal =-10420.980 grad(E)=30.947 E(BOND)=1886.326 E(ANGL)=1630.389 | | E(DIHE)=2291.743 E(IMPR)=281.498 E(VDW )=479.437 E(ELEC)=-17039.709 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=37.913 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.199 E(kin)=47.762 temperature=3.318 | | Etotal =98.590 grad(E)=0.288 E(BOND)=45.417 E(ANGL)=35.662 | | E(DIHE)=9.279 E(IMPR)=24.029 E(VDW )=18.954 E(ELEC)=60.242 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=6.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4748.872 E(kin)=5767.883 temperature=400.708 | | Etotal =-10516.755 grad(E)=30.681 E(BOND)=1881.744 E(ANGL)=1604.430 | | E(DIHE)=2269.845 E(IMPR)=264.067 E(VDW )=533.287 E(ELEC)=-17112.019 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=36.674 | | 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)=-4706.523 E(kin)=5758.766 temperature=400.075 | | Etotal =-10465.290 grad(E)=30.844 E(BOND)=1883.366 E(ANGL)=1604.733 | | E(DIHE)=2273.453 E(IMPR)=275.624 E(VDW )=545.157 E(ELEC)=-17092.919 | | E(HARM)=0.000 E(CDIH)=8.954 E(NCS )=0.000 E(NOE )=36.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.011 E(kin)=33.863 temperature=2.353 | | Etotal =41.263 grad(E)=0.184 E(BOND)=43.099 E(ANGL)=28.435 | | E(DIHE)=10.072 E(IMPR)=10.866 E(VDW )=17.982 E(ELEC)=38.945 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=7.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4659.296 E(kin)=5776.454 temperature=401.304 | | Etotal =-10435.750 grad(E)=30.912 E(BOND)=1885.340 E(ANGL)=1621.837 | | E(DIHE)=2285.646 E(IMPR)=279.540 E(VDW )=501.344 E(ELEC)=-17057.446 | | E(HARM)=0.000 E(CDIH)=10.600 E(NCS )=0.000 E(NOE )=37.389 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.750 E(kin)=45.382 temperature=3.153 | | Etotal =86.509 grad(E)=0.263 E(BOND)=44.680 E(ANGL)=35.547 | | E(DIHE)=12.867 E(IMPR)=20.783 E(VDW )=36.154 E(ELEC)=59.617 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=6.631 | | 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 602378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4744.894 E(kin)=5766.966 temperature=400.645 | | Etotal =-10511.860 grad(E)=30.344 E(BOND)=1883.114 E(ANGL)=1589.647 | | E(DIHE)=2256.130 E(IMPR)=278.497 E(VDW )=581.703 E(ELEC)=-17162.561 | | E(HARM)=0.000 E(CDIH)=17.845 E(NCS )=0.000 E(NOE )=43.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4739.026 E(kin)=5756.100 temperature=399.890 | | Etotal =-10495.126 grad(E)=30.808 E(BOND)=1884.747 E(ANGL)=1623.996 | | E(DIHE)=2267.017 E(IMPR)=265.077 E(VDW )=513.234 E(ELEC)=-17097.930 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=38.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.642 E(kin)=37.653 temperature=2.616 | | Etotal =39.496 grad(E)=0.373 E(BOND)=37.332 E(ANGL)=32.157 | | E(DIHE)=5.845 E(IMPR)=13.908 E(VDW )=25.431 E(ELEC)=37.336 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=5.727 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4679.228 E(kin)=5771.365 temperature=400.950 | | Etotal =-10450.594 grad(E)=30.886 E(BOND)=1885.191 E(ANGL)=1622.377 | | E(DIHE)=2280.989 E(IMPR)=275.924 E(VDW )=504.317 E(ELEC)=-17067.567 | | E(HARM)=0.000 E(CDIH)=10.540 E(NCS )=0.000 E(NOE )=37.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.238 E(kin)=44.460 temperature=3.089 | | Etotal =81.633 grad(E)=0.298 E(BOND)=42.961 E(ANGL)=34.743 | | E(DIHE)=14.063 E(IMPR)=20.287 E(VDW )=34.183 E(ELEC)=57.632 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=6.431 | | 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] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.04779 0.05330 0.02288 ang. mom. [amu A/ps] :-111069.87683 115414.53558 -14949.58767 kin. ener. [Kcal/mol] : 1.62966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-4935.753 E(kin)=5448.084 temperature=378.491 | | Etotal =-10383.836 grad(E)=30.186 E(BOND)=1853.280 E(ANGL)=1636.105 | | E(DIHE)=2256.130 E(IMPR)=389.895 E(VDW )=581.703 E(ELEC)=-17162.561 | | E(HARM)=0.000 E(CDIH)=17.845 E(NCS )=0.000 E(NOE )=43.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5471.087 E(kin)=5457.238 temperature=379.127 | | Etotal =-10928.325 grad(E)=29.598 E(BOND)=1781.892 E(ANGL)=1499.863 | | E(DIHE)=2266.030 E(IMPR)=257.858 E(VDW )=605.968 E(ELEC)=-17387.598 | | E(HARM)=0.000 E(CDIH)=9.672 E(NCS )=0.000 E(NOE )=37.990 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5260.994 E(kin)=5463.794 temperature=379.583 | | Etotal =-10724.789 grad(E)=29.977 E(BOND)=1828.472 E(ANGL)=1562.900 | | E(DIHE)=2265.752 E(IMPR)=293.718 E(VDW )=552.466 E(ELEC)=-17273.220 | | E(HARM)=0.000 E(CDIH)=9.559 E(NCS )=0.000 E(NOE )=35.564 | | 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 50 steps ----------------------- | E(kin)+E(total)=169.198 E(kin)=41.598 temperature=2.890 | | Etotal =147.564 grad(E)=0.320 E(BOND)=38.896 E(ANGL)=38.524 | | E(DIHE)=4.238 E(IMPR)=36.651 E(VDW )=25.484 E(ELEC)=53.436 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=5.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5552.618 E(kin)=5401.652 temperature=375.265 | | Etotal =-10954.270 grad(E)=29.415 E(BOND)=1783.049 E(ANGL)=1522.069 | | E(DIHE)=2298.921 E(IMPR)=285.503 E(VDW )=621.562 E(ELEC)=-17515.000 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=43.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5534.749 E(kin)=5406.441 temperature=375.598 | | Etotal =-10941.190 grad(E)=29.614 E(BOND)=1809.107 E(ANGL)=1511.296 | | E(DIHE)=2266.124 E(IMPR)=267.025 E(VDW )=632.482 E(ELEC)=-17474.673 | | E(HARM)=0.000 E(CDIH)=8.647 E(NCS )=0.000 E(NOE )=38.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.860 E(kin)=30.400 temperature=2.112 | | Etotal =28.245 grad(E)=0.150 E(BOND)=27.858 E(ANGL)=25.354 | | E(DIHE)=15.793 E(IMPR)=13.419 E(VDW )=18.797 E(ELEC)=30.749 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=5.083 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5397.872 E(kin)=5435.118 temperature=377.590 | | Etotal =-10832.990 grad(E)=29.795 E(BOND)=1818.790 E(ANGL)=1537.098 | | E(DIHE)=2265.938 E(IMPR)=280.371 E(VDW )=592.474 E(ELEC)=-17373.946 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=37.182 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.392 E(kin)=46.364 temperature=3.221 | | Etotal =151.637 grad(E)=0.308 E(BOND)=35.189 E(ANGL)=41.584 | | E(DIHE)=11.564 E(IMPR)=30.656 E(VDW )=45.848 E(ELEC)=109.755 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=5.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5573.523 E(kin)=5429.677 temperature=377.212 | | Etotal =-11003.200 grad(E)=29.638 E(BOND)=1824.573 E(ANGL)=1491.782 | | E(DIHE)=2272.257 E(IMPR)=248.691 E(VDW )=626.973 E(ELEC)=-17515.183 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=40.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5542.132 E(kin)=5402.248 temperature=375.307 | | Etotal =-10944.380 grad(E)=29.570 E(BOND)=1802.283 E(ANGL)=1514.214 | | E(DIHE)=2288.232 E(IMPR)=269.444 E(VDW )=645.503 E(ELEC)=-17506.928 | | E(HARM)=0.000 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=33.581 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.590 E(kin)=32.359 temperature=2.248 | | Etotal =37.861 grad(E)=0.184 E(BOND)=30.832 E(ANGL)=22.540 | | E(DIHE)=7.113 E(IMPR)=16.630 E(VDW )=19.829 E(ELEC)=26.818 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5445.958 E(kin)=5424.161 temperature=376.829 | | Etotal =-10870.120 grad(E)=29.720 E(BOND)=1813.288 E(ANGL)=1529.470 | | E(DIHE)=2273.369 E(IMPR)=276.729 E(VDW )=610.150 E(ELEC)=-17418.274 | | E(HARM)=0.000 E(CDIH)=9.165 E(NCS )=0.000 E(NOE )=35.982 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.066 E(kin)=44.969 temperature=3.124 | | Etotal =136.251 grad(E)=0.293 E(BOND)=34.683 E(ANGL)=37.928 | | E(DIHE)=14.713 E(IMPR)=27.299 E(VDW )=46.447 E(ELEC)=110.455 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=5.936 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5679.920 E(kin)=5402.800 temperature=375.345 | | Etotal =-11082.720 grad(E)=29.526 E(BOND)=1837.931 E(ANGL)=1464.358 | | E(DIHE)=2286.848 E(IMPR)=306.550 E(VDW )=685.886 E(ELEC)=-17701.134 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=32.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5627.822 E(kin)=5410.256 temperature=375.863 | | Etotal =-11038.078 grad(E)=29.517 E(BOND)=1795.957 E(ANGL)=1482.543 | | E(DIHE)=2278.381 E(IMPR)=277.553 E(VDW )=694.456 E(ELEC)=-17607.384 | | E(HARM)=0.000 E(CDIH)=10.233 E(NCS )=0.000 E(NOE )=30.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.306 E(kin)=29.384 temperature=2.041 | | Etotal =42.795 grad(E)=0.169 E(BOND)=32.427 E(ANGL)=16.161 | | E(DIHE)=8.612 E(IMPR)=10.973 E(VDW )=32.410 E(ELEC)=77.441 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=3.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5491.424 E(kin)=5420.685 temperature=376.588 | | Etotal =-10912.109 grad(E)=29.669 E(BOND)=1808.955 E(ANGL)=1517.738 | | E(DIHE)=2274.622 E(IMPR)=276.935 E(VDW )=631.227 E(ELEC)=-17465.551 | | E(HARM)=0.000 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=34.532 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.202 E(kin)=42.057 temperature=2.922 | | Etotal =140.252 grad(E)=0.282 E(BOND)=34.948 E(ANGL)=39.460 | | E(DIHE)=13.624 E(IMPR)=24.273 E(VDW )=56.685 E(ELEC)=131.739 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=6.014 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : 0.03566 0.03245 -0.07909 ang. mom. [amu A/ps] : 28101.46054 -55344.37916 49280.99445 kin. ener. [Kcal/mol] : 2.47580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-5929.118 E(kin)=5014.967 temperature=348.401 | | Etotal =-10944.085 grad(E)=29.471 E(BOND)=1811.448 E(ANGL)=1506.857 | | E(DIHE)=2286.848 E(IMPR)=429.169 E(VDW )=685.886 E(ELEC)=-17701.134 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=32.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6303.002 E(kin)=5029.367 temperature=349.402 | | Etotal =-11332.369 grad(E)=29.276 E(BOND)=1809.809 E(ANGL)=1412.611 | | E(DIHE)=2274.580 E(IMPR)=258.906 E(VDW )=670.166 E(ELEC)=-17805.257 | | E(HARM)=0.000 E(CDIH)=8.446 E(NCS )=0.000 E(NOE )=38.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6139.300 E(kin)=5084.541 temperature=353.235 | | Etotal =-11223.841 grad(E)=29.148 E(BOND)=1763.608 E(ANGL)=1449.979 | | E(DIHE)=2276.366 E(IMPR)=289.103 E(VDW )=618.189 E(ELEC)=-17663.310 | | E(HARM)=0.000 E(CDIH)=10.475 E(NCS )=0.000 E(NOE )=31.750 | | 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)=127.920 E(kin)=35.190 temperature=2.445 | | Etotal =120.455 grad(E)=0.237 E(BOND)=35.087 E(ANGL)=27.332 | | E(DIHE)=6.650 E(IMPR)=41.110 E(VDW )=38.300 E(ELEC)=71.434 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=4.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6405.835 E(kin)=5107.557 temperature=354.834 | | Etotal =-11513.392 grad(E)=28.578 E(BOND)=1721.975 E(ANGL)=1408.451 | | E(DIHE)=2281.574 E(IMPR)=283.997 E(VDW )=701.377 E(ELEC)=-17963.742 | | E(HARM)=0.000 E(CDIH)=14.240 E(NCS )=0.000 E(NOE )=38.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6363.994 E(kin)=5051.858 temperature=350.964 | | Etotal =-11415.852 grad(E)=28.821 E(BOND)=1732.772 E(ANGL)=1420.351 | | E(DIHE)=2282.957 E(IMPR)=269.201 E(VDW )=646.533 E(ELEC)=-17811.530 | | E(HARM)=0.000 E(CDIH)=10.609 E(NCS )=0.000 E(NOE )=33.256 | | 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)=19.333 E(kin)=31.474 temperature=2.187 | | Etotal =33.757 grad(E)=0.210 E(BOND)=36.792 E(ANGL)=26.822 | | E(DIHE)=7.452 E(IMPR)=13.586 E(VDW )=33.248 E(ELEC)=66.172 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=5.036 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6251.647 E(kin)=5068.199 temperature=352.100 | | Etotal =-11319.847 grad(E)=28.985 E(BOND)=1748.190 E(ANGL)=1435.165 | | E(DIHE)=2279.661 E(IMPR)=279.152 E(VDW )=632.361 E(ELEC)=-17737.420 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=32.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.881 E(kin)=37.169 temperature=2.582 | | Etotal =130.543 grad(E)=0.277 E(BOND)=39.117 E(ANGL)=30.866 | | E(DIHE)=7.794 E(IMPR)=32.192 E(VDW )=38.562 E(ELEC)=101.158 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=4.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6543.198 E(kin)=5015.799 temperature=348.459 | | Etotal =-11558.997 grad(E)=28.548 E(BOND)=1748.977 E(ANGL)=1348.441 | | E(DIHE)=2275.545 E(IMPR)=279.366 E(VDW )=723.764 E(ELEC)=-17991.302 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=49.946 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6489.901 E(kin)=5053.079 temperature=351.049 | | Etotal =-11542.980 grad(E)=28.641 E(BOND)=1728.648 E(ANGL)=1387.208 | | E(DIHE)=2269.094 E(IMPR)=263.101 E(VDW )=722.475 E(ELEC)=-17962.555 | | E(HARM)=0.000 E(CDIH)=10.212 E(NCS )=0.000 E(NOE )=38.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.321 E(kin)=45.764 temperature=3.179 | | Etotal =51.051 grad(E)=0.158 E(BOND)=31.914 E(ANGL)=29.763 | | E(DIHE)=5.703 E(IMPR)=9.259 E(VDW )=17.959 E(ELEC)=35.368 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=6.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6331.065 E(kin)=5063.159 temperature=351.750 | | Etotal =-11394.224 grad(E)=28.870 E(BOND)=1741.676 E(ANGL)=1419.179 | | E(DIHE)=2276.139 E(IMPR)=273.802 E(VDW )=662.399 E(ELEC)=-17812.465 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=34.614 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.614 E(kin)=40.865 temperature=2.839 | | Etotal =152.623 grad(E)=0.293 E(BOND)=38.006 E(ANGL)=37.967 | | E(DIHE)=8.726 E(IMPR)=27.870 E(VDW )=53.884 E(ELEC)=136.024 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=6.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6526.264 E(kin)=5067.256 temperature=352.034 | | Etotal =-11593.520 grad(E)=28.459 E(BOND)=1729.646 E(ANGL)=1375.768 | | E(DIHE)=2277.639 E(IMPR)=237.618 E(VDW )=666.310 E(ELEC)=-17926.462 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=39.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6521.900 E(kin)=5036.889 temperature=349.924 | | Etotal =-11558.789 grad(E)=28.593 E(BOND)=1727.319 E(ANGL)=1389.981 | | E(DIHE)=2277.004 E(IMPR)=256.876 E(VDW )=705.674 E(ELEC)=-17965.090 | | E(HARM)=0.000 E(CDIH)=8.728 E(NCS )=0.000 E(NOE )=40.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.316 E(kin)=25.719 temperature=1.787 | | Etotal =25.231 grad(E)=0.149 E(BOND)=36.685 E(ANGL)=24.341 | | E(DIHE)=8.231 E(IMPR)=9.653 E(VDW )=22.936 E(ELEC)=32.711 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=4.951 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6378.774 E(kin)=5056.592 temperature=351.293 | | Etotal =-11435.366 grad(E)=28.801 E(BOND)=1738.086 E(ANGL)=1411.879 | | E(DIHE)=2276.355 E(IMPR)=269.570 E(VDW )=673.218 E(ELEC)=-17850.621 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=36.140 | | 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 200 steps ----------------------- | E(kin)+E(total)=164.858 E(kin)=39.335 temperature=2.733 | | Etotal =150.690 grad(E)=0.290 E(BOND)=38.189 E(ANGL)=37.271 | | E(DIHE)=8.613 E(IMPR)=25.682 E(VDW )=51.577 E(ELEC)=136.059 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=6.406 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : 0.03618 -0.04611 -0.02477 ang. mom. [amu A/ps] : 40628.93723 13156.67051 76679.72584 kin. ener. [Kcal/mol] : 1.16803 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-6815.490 E(kin)=4670.652 temperature=324.481 | | Etotal =-11486.142 grad(E)=28.402 E(BOND)=1700.777 E(ANGL)=1416.968 | | E(DIHE)=2277.639 E(IMPR)=332.665 E(VDW )=666.310 E(ELEC)=-17926.462 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=39.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7138.504 E(kin)=4682.122 temperature=325.278 | | Etotal =-11820.626 grad(E)=28.123 E(BOND)=1699.470 E(ANGL)=1339.390 | | E(DIHE)=2260.755 E(IMPR)=235.801 E(VDW )=756.088 E(ELEC)=-18161.942 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=40.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7022.699 E(kin)=4718.535 temperature=327.808 | | Etotal =-11741.234 grad(E)=28.086 E(BOND)=1682.030 E(ANGL)=1361.101 | | E(DIHE)=2271.311 E(IMPR)=259.108 E(VDW )=704.785 E(ELEC)=-18065.653 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=37.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.789 E(kin)=40.317 temperature=2.801 | | Etotal =98.051 grad(E)=0.292 E(BOND)=50.219 E(ANGL)=33.137 | | E(DIHE)=9.881 E(IMPR)=23.899 E(VDW )=26.367 E(ELEC)=84.253 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=3.611 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7298.032 E(kin)=4699.633 temperature=326.494 | | Etotal =-11997.665 grad(E)=27.902 E(BOND)=1634.796 E(ANGL)=1324.597 | | E(DIHE)=2264.138 E(IMPR)=265.252 E(VDW )=781.853 E(ELEC)=-18323.707 | | E(HARM)=0.000 E(CDIH)=13.608 E(NCS )=0.000 E(NOE )=41.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7199.903 E(kin)=4698.025 temperature=326.383 | | Etotal =-11897.928 grad(E)=27.808 E(BOND)=1665.377 E(ANGL)=1334.955 | | E(DIHE)=2266.276 E(IMPR)=246.483 E(VDW )=778.821 E(ELEC)=-18237.221 | | E(HARM)=0.000 E(CDIH)=10.084 E(NCS )=0.000 E(NOE )=37.298 | | 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)=37.987 E(kin)=33.220 temperature=2.308 | | Etotal =56.652 grad(E)=0.216 E(BOND)=44.063 E(ANGL)=17.744 | | E(DIHE)=6.273 E(IMPR)=7.901 E(VDW )=12.629 E(ELEC)=73.909 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=3.314 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7111.301 E(kin)=4708.280 temperature=327.095 | | Etotal =-11819.581 grad(E)=27.947 E(BOND)=1673.703 E(ANGL)=1348.028 | | E(DIHE)=2268.793 E(IMPR)=252.795 E(VDW )=741.803 E(ELEC)=-18151.437 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=37.480 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.280 E(kin)=38.337 temperature=2.663 | | Etotal =112.026 grad(E)=0.292 E(BOND)=47.970 E(ANGL)=29.620 | | E(DIHE)=8.651 E(IMPR)=18.885 E(VDW )=42.399 E(ELEC)=116.788 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=3.471 | | 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 612293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7343.929 E(kin)=4664.114 temperature=324.027 | | Etotal =-12008.044 grad(E)=27.780 E(BOND)=1628.229 E(ANGL)=1350.594 | | E(DIHE)=2266.356 E(IMPR)=246.874 E(VDW )=771.580 E(ELEC)=-18325.842 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=46.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7335.855 E(kin)=4683.203 temperature=325.353 | | Etotal =-12019.058 grad(E)=27.566 E(BOND)=1642.452 E(ANGL)=1318.145 | | E(DIHE)=2269.997 E(IMPR)=246.151 E(VDW )=807.765 E(ELEC)=-18347.609 | | E(HARM)=0.000 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=35.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.494 E(kin)=32.090 temperature=2.229 | | Etotal =31.025 grad(E)=0.229 E(BOND)=42.973 E(ANGL)=23.362 | | E(DIHE)=5.582 E(IMPR)=12.696 E(VDW )=18.381 E(ELEC)=37.557 | | E(HARM)=0.000 E(CDIH)=2.476 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7186.152 E(kin)=4699.921 temperature=326.515 | | Etotal =-11886.073 grad(E)=27.820 E(BOND)=1663.286 E(ANGL)=1338.067 | | E(DIHE)=2269.195 E(IMPR)=250.581 E(VDW )=763.791 E(ELEC)=-18216.828 | | E(HARM)=0.000 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=36.716 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.132 E(kin)=38.246 temperature=2.657 | | Etotal =132.401 grad(E)=0.327 E(BOND)=48.648 E(ANGL)=31.069 | | E(DIHE)=7.784 E(IMPR)=17.358 E(VDW )=47.728 E(ELEC)=134.592 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=4.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7353.748 E(kin)=4699.551 temperature=326.489 | | Etotal =-12053.299 grad(E)=27.493 E(BOND)=1611.707 E(ANGL)=1322.233 | | E(DIHE)=2261.170 E(IMPR)=235.579 E(VDW )=661.542 E(ELEC)=-18180.567 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=25.143 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7336.045 E(kin)=4679.579 temperature=325.101 | | Etotal =-12015.624 grad(E)=27.554 E(BOND)=1642.435 E(ANGL)=1302.730 | | E(DIHE)=2267.036 E(IMPR)=246.924 E(VDW )=712.475 E(ELEC)=-18234.149 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=36.505 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.146 E(kin)=32.273 temperature=2.242 | | Etotal =36.887 grad(E)=0.182 E(BOND)=44.337 E(ANGL)=18.960 | | E(DIHE)=5.056 E(IMPR)=6.577 E(VDW )=32.609 E(ELEC)=48.786 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=5.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7223.626 E(kin)=4694.836 temperature=326.161 | | Etotal =-11918.461 grad(E)=27.753 E(BOND)=1658.073 E(ANGL)=1329.233 | | E(DIHE)=2268.655 E(IMPR)=249.667 E(VDW )=750.962 E(ELEC)=-18221.158 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=36.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.852 E(kin)=37.882 temperature=2.632 | | Etotal =128.975 grad(E)=0.319 E(BOND)=48.456 E(ANGL)=32.372 | | E(DIHE)=7.260 E(IMPR)=15.469 E(VDW )=49.680 E(ELEC)=119.321 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=4.738 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : 0.00162 0.00752 -0.01929 ang. mom. [amu A/ps] :-111501.47007 -50961.20770 51039.84943 kin. ener. [Kcal/mol] : 0.12447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-7655.837 E(kin)=4290.921 temperature=298.100 | | Etotal =-11946.758 grad(E)=27.552 E(BOND)=1586.138 E(ANGL)=1362.772 | | E(DIHE)=2261.170 E(IMPR)=327.150 E(VDW )=661.542 E(ELEC)=-18180.567 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=25.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8014.176 E(kin)=4334.469 temperature=301.126 | | Etotal =-12348.645 grad(E)=26.888 E(BOND)=1534.718 E(ANGL)=1239.274 | | E(DIHE)=2278.202 E(IMPR)=244.723 E(VDW )=723.919 E(ELEC)=-18417.725 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=33.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7862.123 E(kin)=4363.761 temperature=303.161 | | Etotal =-12225.884 grad(E)=26.725 E(BOND)=1570.400 E(ANGL)=1254.853 | | E(DIHE)=2278.188 E(IMPR)=246.384 E(VDW )=680.630 E(ELEC)=-18300.323 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=33.687 | | 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)=113.787 E(kin)=35.053 temperature=2.435 | | Etotal =108.570 grad(E)=0.360 E(BOND)=40.986 E(ANGL)=33.478 | | E(DIHE)=6.618 E(IMPR)=19.572 E(VDW )=28.404 E(ELEC)=99.135 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=3.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8191.988 E(kin)=4278.802 temperature=297.258 | | Etotal =-12470.790 grad(E)=26.682 E(BOND)=1562.411 E(ANGL)=1237.385 | | E(DIHE)=2256.136 E(IMPR)=228.814 E(VDW )=878.291 E(ELEC)=-18681.684 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=36.297 | | 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)=-8099.611 E(kin)=4338.416 temperature=301.400 | | Etotal =-12438.027 grad(E)=26.454 E(BOND)=1562.308 E(ANGL)=1221.871 | | E(DIHE)=2270.196 E(IMPR)=232.380 E(VDW )=808.894 E(ELEC)=-18579.061 | | E(HARM)=0.000 E(CDIH)=9.680 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 50 steps ----------------------- | E(kin)+E(total)=48.864 E(kin)=30.055 temperature=2.088 | | Etotal =59.541 grad(E)=0.296 E(BOND)=35.459 E(ANGL)=24.409 | | E(DIHE)=6.920 E(IMPR)=13.025 E(VDW )=56.769 E(ELEC)=90.242 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=2.163 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7980.867 E(kin)=4351.089 temperature=302.280 | | Etotal =-12331.956 grad(E)=26.590 E(BOND)=1566.354 E(ANGL)=1238.362 | | E(DIHE)=2274.192 E(IMPR)=239.382 E(VDW )=744.762 E(ELEC)=-18439.692 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=34.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.539 E(kin)=35.023 temperature=2.433 | | Etotal =137.541 grad(E)=0.356 E(BOND)=38.535 E(ANGL)=33.620 | | E(DIHE)=7.862 E(IMPR)=18.038 E(VDW )=78.279 E(ELEC)=168.551 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=2.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8199.266 E(kin)=4302.207 temperature=298.884 | | Etotal =-12501.473 grad(E)=26.229 E(BOND)=1551.553 E(ANGL)=1186.233 | | E(DIHE)=2254.844 E(IMPR)=221.383 E(VDW )=901.323 E(ELEC)=-18672.606 | | E(HARM)=0.000 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=44.433 | | 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)=-8218.210 E(kin)=4318.697 temperature=300.030 | | Etotal =-12536.907 grad(E)=26.295 E(BOND)=1549.657 E(ANGL)=1210.081 | | E(DIHE)=2253.382 E(IMPR)=214.794 E(VDW )=887.518 E(ELEC)=-18698.470 | | E(HARM)=0.000 E(CDIH)=8.331 E(NCS )=0.000 E(NOE )=37.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.155 E(kin)=22.945 temperature=1.594 | | Etotal =25.999 grad(E)=0.224 E(BOND)=26.157 E(ANGL)=21.349 | | E(DIHE)=5.633 E(IMPR)=8.847 E(VDW )=24.367 E(ELEC)=28.546 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=3.417 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8059.981 E(kin)=4340.291 temperature=301.530 | | Etotal =-12400.273 grad(E)=26.492 E(BOND)=1560.788 E(ANGL)=1228.935 | | E(DIHE)=2267.255 E(IMPR)=231.186 E(VDW )=792.347 E(ELEC)=-18525.951 | | E(HARM)=0.000 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=35.731 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.611 E(kin)=35.020 temperature=2.433 | | Etotal =148.901 grad(E)=0.347 E(BOND)=35.777 E(ANGL)=32.912 | | E(DIHE)=12.166 E(IMPR)=19.426 E(VDW )=93.871 E(ELEC)=184.642 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=3.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8214.289 E(kin)=4307.902 temperature=299.280 | | Etotal =-12522.191 grad(E)=26.333 E(BOND)=1552.744 E(ANGL)=1214.147 | | E(DIHE)=2274.731 E(IMPR)=224.092 E(VDW )=833.223 E(ELEC)=-18657.007 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=30.701 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8201.598 E(kin)=4320.113 temperature=300.128 | | Etotal =-12521.710 grad(E)=26.328 E(BOND)=1553.284 E(ANGL)=1225.103 | | E(DIHE)=2256.751 E(IMPR)=223.048 E(VDW )=842.673 E(ELEC)=-18665.719 | | E(HARM)=0.000 E(CDIH)=7.264 E(NCS )=0.000 E(NOE )=35.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.022 E(kin)=30.629 temperature=2.128 | | Etotal =39.652 grad(E)=0.340 E(BOND)=26.448 E(ANGL)=28.925 | | E(DIHE)=5.823 E(IMPR)=9.069 E(VDW )=47.106 E(ELEC)=33.485 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=5.541 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8095.385 E(kin)=4335.247 temperature=301.180 | | Etotal =-12430.632 grad(E)=26.451 E(BOND)=1558.912 E(ANGL)=1227.977 | | E(DIHE)=2264.629 E(IMPR)=229.151 E(VDW )=804.928 E(ELEC)=-18560.893 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=35.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.690 E(kin)=35.081 temperature=2.437 | | Etotal =140.665 grad(E)=0.353 E(BOND)=33.844 E(ANGL)=32.005 | | E(DIHE)=11.840 E(IMPR)=17.776 E(VDW )=87.398 E(ELEC)=171.792 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 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] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.00856 0.05410 0.05184 ang. mom. [amu A/ps] : 311956.65891 -82169.52367 -58173.26660 kin. ener. [Kcal/mol] : 1.64097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-8493.949 E(kin)=3943.256 temperature=273.947 | | Etotal =-12437.205 grad(E)=26.480 E(BOND)=1527.932 E(ANGL)=1253.807 | | E(DIHE)=2274.731 E(IMPR)=294.229 E(VDW )=833.223 E(ELEC)=-18657.007 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=30.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8935.092 E(kin)=4028.724 temperature=279.885 | | Etotal =-12963.816 grad(E)=25.536 E(BOND)=1442.580 E(ANGL)=1142.957 | | E(DIHE)=2263.519 E(IMPR)=227.678 E(VDW )=845.224 E(ELEC)=-18929.000 | | E(HARM)=0.000 E(CDIH)=7.229 E(NCS )=0.000 E(NOE )=35.996 | | 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)=-8737.151 E(kin)=4014.033 temperature=278.864 | | Etotal =-12751.184 grad(E)=26.071 E(BOND)=1517.496 E(ANGL)=1172.996 | | E(DIHE)=2267.441 E(IMPR)=219.805 E(VDW )=795.209 E(ELEC)=-18768.939 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=36.192 | | 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 50 steps ----------------------- | E(kin)+E(total)=140.215 E(kin)=30.984 temperature=2.153 | | Etotal =131.751 grad(E)=0.283 E(BOND)=33.096 E(ANGL)=32.394 | | E(DIHE)=6.241 E(IMPR)=21.459 E(VDW )=30.729 E(ELEC)=88.194 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=2.461 | | 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 618223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9045.096 E(kin)=4008.060 temperature=278.449 | | Etotal =-13053.157 grad(E)=25.471 E(BOND)=1437.658 E(ANGL)=1146.152 | | E(DIHE)=2274.631 E(IMPR)=207.732 E(VDW )=905.064 E(ELEC)=-19062.344 | | E(HARM)=0.000 E(CDIH)=9.807 E(NCS )=0.000 E(NOE )=28.143 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9001.632 E(kin)=3972.179 temperature=275.957 | | Etotal =-12973.811 grad(E)=25.631 E(BOND)=1490.084 E(ANGL)=1112.207 | | E(DIHE)=2270.370 E(IMPR)=208.573 E(VDW )=891.658 E(ELEC)=-18984.566 | | E(HARM)=0.000 E(CDIH)=8.404 E(NCS )=0.000 E(NOE )=29.457 | | 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)=19.363 E(kin)=26.969 temperature=1.874 | | Etotal =29.481 grad(E)=0.154 E(BOND)=27.819 E(ANGL)=17.669 | | E(DIHE)=5.532 E(IMPR)=7.870 E(VDW )=20.537 E(ELEC)=45.291 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=3.989 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8869.391 E(kin)=3993.106 temperature=277.410 | | Etotal =-12862.497 grad(E)=25.851 E(BOND)=1503.790 E(ANGL)=1142.602 | | E(DIHE)=2268.906 E(IMPR)=214.189 E(VDW )=843.434 E(ELEC)=-18876.752 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=32.825 | | E(COUP)=0.000 E(CARB)=0.000 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)=165.847 E(kin)=35.800 temperature=2.487 | | Etotal =146.644 grad(E)=0.317 E(BOND)=33.503 E(ANGL)=40.057 | | E(DIHE)=6.076 E(IMPR)=17.110 E(VDW )=54.851 E(ELEC)=128.602 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=4.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9158.518 E(kin)=4005.692 temperature=278.285 | | Etotal =-13164.210 grad(E)=25.305 E(BOND)=1467.335 E(ANGL)=1113.187 | | E(DIHE)=2261.592 E(IMPR)=205.175 E(VDW )=928.516 E(ELEC)=-19179.169 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=34.080 | | 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)=-9091.507 E(kin)=3971.788 temperature=275.929 | | Etotal =-13063.295 grad(E)=25.497 E(BOND)=1480.161 E(ANGL)=1114.722 | | E(DIHE)=2260.387 E(IMPR)=223.572 E(VDW )=865.714 E(ELEC)=-19050.942 | | E(HARM)=0.000 E(CDIH)=9.150 E(NCS )=0.000 E(NOE )=33.941 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.710 E(kin)=25.961 temperature=1.804 | | Etotal =44.024 grad(E)=0.148 E(BOND)=26.951 E(ANGL)=21.423 | | E(DIHE)=7.629 E(IMPR)=10.927 E(VDW )=37.613 E(ELEC)=71.900 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=4.016 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8943.430 E(kin)=3986.000 temperature=276.917 | | Etotal =-12929.430 grad(E)=25.733 E(BOND)=1495.914 E(ANGL)=1133.309 | | E(DIHE)=2266.066 E(IMPR)=217.317 E(VDW )=850.860 E(ELEC)=-18934.816 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=33.197 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.089 E(kin)=34.352 temperature=2.387 | | Etotal =154.733 grad(E)=0.319 E(BOND)=33.384 E(ANGL)=37.355 | | E(DIHE)=7.755 E(IMPR)=15.954 E(VDW )=50.869 E(ELEC)=139.612 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=4.532 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9267.413 E(kin)=3965.560 temperature=275.497 | | Etotal =-13232.972 grad(E)=25.238 E(BOND)=1457.952 E(ANGL)=1085.357 | | E(DIHE)=2245.658 E(IMPR)=199.475 E(VDW )=986.547 E(ELEC)=-19251.891 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=37.200 | | 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)=-9213.832 E(kin)=3970.926 temperature=275.869 | | Etotal =-13184.758 grad(E)=25.319 E(BOND)=1473.175 E(ANGL)=1103.845 | | E(DIHE)=2258.011 E(IMPR)=209.064 E(VDW )=892.957 E(ELEC)=-19162.112 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=33.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.745 E(kin)=25.801 temperature=1.792 | | Etotal =40.356 grad(E)=0.241 E(BOND)=23.579 E(ANGL)=16.381 | | E(DIHE)=6.055 E(IMPR)=7.947 E(VDW )=48.664 E(ELEC)=54.826 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=2.936 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9011.031 E(kin)=3982.231 temperature=276.655 | | Etotal =-12993.262 grad(E)=25.630 E(BOND)=1490.229 E(ANGL)=1125.943 | | E(DIHE)=2264.052 E(IMPR)=215.253 E(VDW )=861.385 E(ELEC)=-18991.640 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=33.227 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.190 E(kin)=33.077 temperature=2.298 | | Etotal =174.893 grad(E)=0.351 E(BOND)=32.739 E(ANGL)=35.727 | | E(DIHE)=8.151 E(IMPR)=14.814 E(VDW )=53.526 E(ELEC)=158.294 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=4.190 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.00755 0.00522 0.00825 ang. mom. [amu A/ps] : 148071.34024-172768.03653 -2151.02113 kin. ener. [Kcal/mol] : 0.04395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-9586.847 E(kin)=3570.171 temperature=248.028 | | Etotal =-13157.018 grad(E)=25.482 E(BOND)=1435.851 E(ANGL)=1120.935 | | E(DIHE)=2245.658 E(IMPR)=261.952 E(VDW )=986.547 E(ELEC)=-19251.891 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=37.200 | | 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 626227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9915.411 E(kin)=3625.491 temperature=251.871 | | Etotal =-13540.902 grad(E)=24.437 E(BOND)=1381.774 E(ANGL)=1051.085 | | E(DIHE)=2260.176 E(IMPR)=207.989 E(VDW )=990.197 E(ELEC)=-19468.989 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=30.697 | | 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)=-9786.358 E(kin)=3639.204 temperature=252.824 | | Etotal =-13425.562 grad(E)=24.793 E(BOND)=1418.736 E(ANGL)=1038.552 | | E(DIHE)=2259.792 E(IMPR)=218.243 E(VDW )=927.407 E(ELEC)=-19329.507 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=34.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.058 E(kin)=26.759 temperature=1.859 | | Etotal =91.202 grad(E)=0.283 E(BOND)=31.969 E(ANGL)=22.126 | | E(DIHE)=4.656 E(IMPR)=13.255 E(VDW )=40.507 E(ELEC)=62.321 | | E(HARM)=0.000 E(CDIH)=1.610 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 | ------------------------------------------------------------------------------- NBONDS: found 628260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10001.162 E(kin)=3613.858 temperature=251.063 | | Etotal =-13615.020 grad(E)=24.254 E(BOND)=1359.450 E(ANGL)=1015.367 | | E(DIHE)=2250.042 E(IMPR)=204.428 E(VDW )=977.014 E(ELEC)=-19453.337 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=25.451 | | 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)=-9959.464 E(kin)=3609.231 temperature=250.742 | | Etotal =-13568.695 grad(E)=24.496 E(BOND)=1404.113 E(ANGL)=1020.821 | | E(DIHE)=2262.184 E(IMPR)=208.376 E(VDW )=985.555 E(ELEC)=-19489.780 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=31.745 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.615 E(kin)=17.176 temperature=1.193 | | Etotal =26.431 grad(E)=0.187 E(BOND)=24.787 E(ANGL)=12.144 | | E(DIHE)=5.632 E(IMPR)=7.243 E(VDW )=29.025 E(ELEC)=31.406 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=4.530 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9872.911 E(kin)=3624.217 temperature=251.783 | | Etotal =-13497.129 grad(E)=24.644 E(BOND)=1411.424 E(ANGL)=1029.686 | | E(DIHE)=2260.988 E(IMPR)=213.310 E(VDW )=956.481 E(ELEC)=-19409.644 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=32.903 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.989 E(kin)=27.021 temperature=1.877 | | Etotal =98.132 grad(E)=0.282 E(BOND)=29.524 E(ANGL)=19.928 | | E(DIHE)=5.304 E(IMPR)=11.765 E(VDW )=45.683 E(ELEC)=94.111 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=4.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10046.979 E(kin)=3638.293 temperature=252.761 | | Etotal =-13685.272 grad(E)=24.022 E(BOND)=1323.642 E(ANGL)=1006.617 | | E(DIHE)=2256.496 E(IMPR)=196.832 E(VDW )=954.156 E(ELEC)=-19474.222 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=42.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10008.635 E(kin)=3604.184 temperature=250.391 | | Etotal =-13612.819 grad(E)=24.442 E(BOND)=1398.138 E(ANGL)=1001.517 | | E(DIHE)=2260.298 E(IMPR)=199.652 E(VDW )=990.281 E(ELEC)=-19501.023 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=31.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.936 E(kin)=22.830 temperature=1.586 | | Etotal =31.121 grad(E)=0.186 E(BOND)=31.675 E(ANGL)=18.563 | | E(DIHE)=8.546 E(IMPR)=6.470 E(VDW )=18.531 E(ELEC)=23.802 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=5.954 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9918.152 E(kin)=3617.540 temperature=251.319 | | Etotal =-13535.692 grad(E)=24.577 E(BOND)=1406.996 E(ANGL)=1020.297 | | E(DIHE)=2260.758 E(IMPR)=208.757 E(VDW )=967.748 E(ELEC)=-19440.104 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=32.289 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.087 E(kin)=27.380 temperature=1.902 | | Etotal =98.575 grad(E)=0.271 E(BOND)=30.899 E(ANGL)=23.578 | | E(DIHE)=6.573 E(IMPR)=12.153 E(VDW )=41.948 E(ELEC)=89.158 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=5.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10104.767 E(kin)=3629.709 temperature=252.164 | | Etotal =-13734.477 grad(E)=24.200 E(BOND)=1371.046 E(ANGL)=993.593 | | E(DIHE)=2257.629 E(IMPR)=186.036 E(VDW )=1029.358 E(ELEC)=-19615.121 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=34.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10078.773 E(kin)=3606.277 temperature=250.536 | | Etotal =-13685.050 grad(E)=24.281 E(BOND)=1394.674 E(ANGL)=1004.515 | | E(DIHE)=2258.573 E(IMPR)=197.378 E(VDW )=1019.211 E(ELEC)=-19602.614 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=35.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.611 E(kin)=18.713 temperature=1.300 | | Etotal =24.025 grad(E)=0.137 E(BOND)=30.328 E(ANGL)=18.060 | | E(DIHE)=4.323 E(IMPR)=10.942 E(VDW )=30.360 E(ELEC)=41.061 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=2.134 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9958.308 E(kin)=3614.724 temperature=251.123 | | Etotal =-13573.032 grad(E)=24.503 E(BOND)=1403.915 E(ANGL)=1016.351 | | E(DIHE)=2260.212 E(IMPR)=205.912 E(VDW )=980.613 E(ELEC)=-19480.731 | | E(HARM)=0.000 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=33.214 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.112 E(kin)=25.954 temperature=1.803 | | Etotal =107.772 grad(E)=0.276 E(BOND)=31.217 E(ANGL)=23.350 | | E(DIHE)=6.162 E(IMPR)=12.844 E(VDW )=45.241 E(ELEC)=106.466 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=4.759 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.00774 -0.00353 0.00710 ang. mom. [amu A/ps] : -44253.14108-184694.85516 30863.90951 kin. ener. [Kcal/mol] : 0.03546 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-10412.858 E(kin)=3249.094 temperature=225.722 | | Etotal =-13661.952 grad(E)=24.644 E(BOND)=1349.849 E(ANGL)=1027.830 | | E(DIHE)=2257.629 E(IMPR)=245.521 E(VDW )=1029.358 E(ELEC)=-19615.121 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=34.052 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10737.173 E(kin)=3287.430 temperature=228.385 | | Etotal =-14024.604 grad(E)=23.573 E(BOND)=1312.266 E(ANGL)=934.555 | | E(DIHE)=2253.820 E(IMPR)=214.312 E(VDW )=996.042 E(ELEC)=-19778.395 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=31.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10616.779 E(kin)=3278.807 temperature=227.786 | | Etotal =-13895.586 grad(E)=23.937 E(BOND)=1347.389 E(ANGL)=970.069 | | E(DIHE)=2263.104 E(IMPR)=204.219 E(VDW )=984.052 E(ELEC)=-19703.094 | | E(HARM)=0.000 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=31.431 | | 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 50 steps ----------------------- | E(kin)+E(total)=94.284 E(kin)=27.382 temperature=1.902 | | Etotal =79.070 grad(E)=0.195 E(BOND)=34.420 E(ANGL)=20.502 | | E(DIHE)=5.250 E(IMPR)=11.922 E(VDW )=17.406 E(ELEC)=55.827 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=2.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10857.490 E(kin)=3258.433 temperature=226.371 | | Etotal =-14115.923 grad(E)=23.343 E(BOND)=1310.581 E(ANGL)=918.130 | | E(DIHE)=2269.634 E(IMPR)=199.945 E(VDW )=1151.016 E(ELEC)=-20007.664 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=37.602 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10849.844 E(kin)=3252.356 temperature=225.949 | | Etotal =-14102.201 grad(E)=23.547 E(BOND)=1329.808 E(ANGL)=936.098 | | E(DIHE)=2263.070 E(IMPR)=192.733 E(VDW )=1095.684 E(ELEC)=-19956.831 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=29.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.920 E(kin)=31.000 temperature=2.154 | | Etotal =31.797 grad(E)=0.263 E(BOND)=22.449 E(ANGL)=20.157 | | E(DIHE)=4.824 E(IMPR)=8.549 E(VDW )=42.168 E(ELEC)=55.769 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=3.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10733.312 E(kin)=3265.582 temperature=226.868 | | Etotal =-13998.893 grad(E)=23.742 E(BOND)=1338.599 E(ANGL)=953.083 | | E(DIHE)=2263.087 E(IMPR)=198.476 E(VDW )=1039.868 E(ELEC)=-19829.962 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=30.613 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.191 E(kin)=32.098 temperature=2.230 | | Etotal =119.599 grad(E)=0.303 E(BOND)=30.358 E(ANGL)=26.492 | | E(DIHE)=5.041 E(IMPR)=11.857 E(VDW )=64.467 E(ELEC)=138.597 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=3.104 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10936.093 E(kin)=3237.591 temperature=224.923 | | Etotal =-14173.684 grad(E)=23.700 E(BOND)=1310.639 E(ANGL)=950.270 | | E(DIHE)=2266.118 E(IMPR)=199.979 E(VDW )=1126.152 E(ELEC)=-20064.352 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=32.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10913.477 E(kin)=3248.848 temperature=225.705 | | Etotal =-14162.325 grad(E)=23.431 E(BOND)=1323.523 E(ANGL)=940.028 | | E(DIHE)=2266.819 E(IMPR)=192.494 E(VDW )=1141.992 E(ELEC)=-20068.343 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=33.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.019 E(kin)=22.097 temperature=1.535 | | Etotal =32.044 grad(E)=0.259 E(BOND)=21.357 E(ANGL)=17.689 | | E(DIHE)=3.287 E(IMPR)=9.137 E(VDW )=8.485 E(ELEC)=31.573 | | E(HARM)=0.000 E(CDIH)=1.908 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10793.367 E(kin)=3260.004 temperature=226.480 | | Etotal =-14053.371 grad(E)=23.638 E(BOND)=1333.573 E(ANGL)=948.732 | | E(DIHE)=2264.331 E(IMPR)=196.482 E(VDW )=1073.909 E(ELEC)=-19909.423 | | E(HARM)=0.000 E(CDIH)=7.522 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 150 steps ----------------------- | E(kin)+E(total)=141.637 E(kin)=30.197 temperature=2.098 | | Etotal =125.753 grad(E)=0.324 E(BOND)=28.582 E(ANGL)=24.699 | | E(DIHE)=4.862 E(IMPR)=11.380 E(VDW )=71.501 E(ELEC)=160.518 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10984.294 E(kin)=3245.427 temperature=225.467 | | Etotal =-14229.721 grad(E)=23.484 E(BOND)=1274.352 E(ANGL)=949.968 | | E(DIHE)=2253.637 E(IMPR)=202.950 E(VDW )=1161.241 E(ELEC)=-20120.165 | | E(HARM)=0.000 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=39.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10979.587 E(kin)=3244.999 temperature=225.438 | | Etotal =-14224.587 grad(E)=23.289 E(BOND)=1321.595 E(ANGL)=931.921 | | E(DIHE)=2252.249 E(IMPR)=189.356 E(VDW )=1117.221 E(ELEC)=-20078.453 | | E(HARM)=0.000 E(CDIH)=8.167 E(NCS )=0.000 E(NOE )=33.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.563 E(kin)=19.644 temperature=1.365 | | Etotal =19.245 grad(E)=0.164 E(BOND)=26.459 E(ANGL)=19.416 | | E(DIHE)=4.211 E(IMPR)=7.032 E(VDW )=33.269 E(ELEC)=37.889 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=1.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10839.922 E(kin)=3256.253 temperature=226.219 | | Etotal =-14096.175 grad(E)=23.551 E(BOND)=1330.579 E(ANGL)=944.529 | | E(DIHE)=2261.310 E(IMPR)=194.701 E(VDW )=1084.737 E(ELEC)=-19951.680 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=31.966 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.999 E(kin)=28.680 temperature=1.992 | | Etotal =132.096 grad(E)=0.329 E(BOND)=28.542 E(ANGL)=24.592 | | E(DIHE)=7.038 E(IMPR)=10.909 E(VDW )=66.803 E(ELEC)=158.242 | | E(HARM)=0.000 E(CDIH)=2.085 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.01152 -0.01393 0.00721 ang. mom. [amu A/ps] : -59914.89551 2856.45421-172648.30574 kin. ener. [Kcal/mol] : 0.10935 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-11332.941 E(kin)=2866.254 temperature=199.125 | | Etotal =-14199.195 grad(E)=23.624 E(BOND)=1256.898 E(ANGL)=983.364 | | E(DIHE)=2253.637 E(IMPR)=217.534 E(VDW )=1161.241 E(ELEC)=-20120.165 | | E(HARM)=0.000 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=39.021 | | 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 639058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11720.169 E(kin)=2909.731 temperature=202.146 | | Etotal =-14629.900 grad(E)=22.259 E(BOND)=1225.350 E(ANGL)=886.953 | | E(DIHE)=2259.496 E(IMPR)=180.520 E(VDW )=1098.760 E(ELEC)=-20316.672 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=30.040 | | 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)=-11544.733 E(kin)=2926.799 temperature=203.332 | | Etotal =-14471.532 grad(E)=22.656 E(BOND)=1257.097 E(ANGL)=887.190 | | E(DIHE)=2260.235 E(IMPR)=186.364 E(VDW )=1099.603 E(ELEC)=-20206.116 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=36.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.281 E(kin)=30.283 temperature=2.104 | | Etotal =109.450 grad(E)=0.382 E(BOND)=31.545 E(ANGL)=23.790 | | E(DIHE)=3.550 E(IMPR)=8.445 E(VDW )=33.606 E(ELEC)=50.313 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=4.047 | | 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 639625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11809.076 E(kin)=2918.517 temperature=202.756 | | Etotal =-14727.593 grad(E)=22.065 E(BOND)=1226.258 E(ANGL)=876.136 | | E(DIHE)=2265.289 E(IMPR)=166.398 E(VDW )=1180.755 E(ELEC)=-20482.771 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=33.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11769.214 E(kin)=2889.993 temperature=200.775 | | Etotal =-14659.207 grad(E)=22.209 E(BOND)=1236.310 E(ANGL)=862.650 | | E(DIHE)=2258.478 E(IMPR)=172.918 E(VDW )=1119.621 E(ELEC)=-20352.004 | | E(HARM)=0.000 E(CDIH)=6.929 E(NCS )=0.000 E(NOE )=35.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.100 E(kin)=21.283 temperature=1.479 | | Etotal =28.696 grad(E)=0.195 E(BOND)=27.229 E(ANGL)=12.235 | | E(DIHE)=3.769 E(IMPR)=7.184 E(VDW )=31.890 E(ELEC)=58.202 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=4.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11656.973 E(kin)=2908.396 temperature=202.053 | | Etotal =-14565.369 grad(E)=22.432 E(BOND)=1246.703 E(ANGL)=874.920 | | E(DIHE)=2259.356 E(IMPR)=179.641 E(VDW )=1109.612 E(ELEC)=-20279.060 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=36.007 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.032 E(kin)=31.995 temperature=2.223 | | Etotal =123.316 grad(E)=0.377 E(BOND)=31.246 E(ANGL)=22.547 | | E(DIHE)=3.765 E(IMPR)=10.328 E(VDW )=34.254 E(ELEC)=90.996 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=4.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11913.236 E(kin)=2904.172 temperature=201.760 | | Etotal =-14817.408 grad(E)=21.838 E(BOND)=1224.999 E(ANGL)=838.997 | | E(DIHE)=2260.460 E(IMPR)=170.396 E(VDW )=1192.962 E(ELEC)=-20543.702 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=30.658 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11896.385 E(kin)=2891.174 temperature=200.857 | | Etotal =-14787.559 grad(E)=21.985 E(BOND)=1232.995 E(ANGL)=848.630 | | E(DIHE)=2268.455 E(IMPR)=174.322 E(VDW )=1237.186 E(ELEC)=-20583.798 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=29.205 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.738 E(kin)=21.795 temperature=1.514 | | Etotal =21.415 grad(E)=0.183 E(BOND)=24.047 E(ANGL)=14.662 | | E(DIHE)=4.723 E(IMPR)=5.939 E(VDW )=36.448 E(ELEC)=45.996 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=4.402 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11736.777 E(kin)=2902.655 temperature=201.654 | | Etotal =-14639.433 grad(E)=22.283 E(BOND)=1242.134 E(ANGL)=866.156 | | E(DIHE)=2262.389 E(IMPR)=177.868 E(VDW )=1152.137 E(ELEC)=-20380.640 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=33.739 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.933 E(kin)=30.111 temperature=2.092 | | Etotal =145.813 grad(E)=0.388 E(BOND)=29.755 E(ANGL)=23.752 | | E(DIHE)=5.940 E(IMPR)=9.442 E(VDW )=69.582 E(ELEC)=163.897 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=5.357 | | 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 644299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11920.699 E(kin)=2887.160 temperature=200.578 | | Etotal =-14807.859 grad(E)=21.977 E(BOND)=1180.500 E(ANGL)=853.721 | | E(DIHE)=2263.742 E(IMPR)=175.214 E(VDW )=1235.033 E(ELEC)=-20555.818 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=34.271 | | 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)=-11922.891 E(kin)=2879.609 temperature=200.053 | | Etotal =-14802.500 grad(E)=21.956 E(BOND)=1228.038 E(ANGL)=851.283 | | E(DIHE)=2270.005 E(IMPR)=175.446 E(VDW )=1244.889 E(ELEC)=-20610.947 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=32.909 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.130 E(kin)=15.866 temperature=1.102 | | Etotal =16.756 grad(E)=0.155 E(BOND)=25.609 E(ANGL)=13.317 | | E(DIHE)=4.538 E(IMPR)=7.844 E(VDW )=20.160 E(ELEC)=28.005 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=4.142 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11783.306 E(kin)=2896.894 temperature=201.254 | | Etotal =-14680.200 grad(E)=22.201 E(BOND)=1238.610 E(ANGL)=862.438 | | E(DIHE)=2264.293 E(IMPR)=177.262 E(VDW )=1175.325 E(ELEC)=-20438.216 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=33.532 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.046 E(kin)=29.027 temperature=2.017 | | Etotal =144.921 grad(E)=0.373 E(BOND)=29.415 E(ANGL)=22.560 | | E(DIHE)=6.518 E(IMPR)=9.129 E(VDW )=73.116 E(ELEC)=174.034 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=5.093 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : 0.04244 -0.00022 -0.01453 ang. mom. [amu A/ps] :-130362.79414 134556.70493 -34640.91070 kin. ener. [Kcal/mol] : 0.58056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-12297.267 E(kin)=2487.748 temperature=172.830 | | Etotal =-14785.015 grad(E)=22.076 E(BOND)=1164.701 E(ANGL)=884.477 | | E(DIHE)=2263.742 E(IMPR)=183.101 E(VDW )=1235.033 E(ELEC)=-20555.818 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=34.271 | | 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 647746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12632.375 E(kin)=2525.419 temperature=175.447 | | Etotal =-15157.794 grad(E)=20.780 E(BOND)=1157.042 E(ANGL)=773.761 | | E(DIHE)=2248.696 E(IMPR)=177.210 E(VDW )=1283.661 E(ELEC)=-20833.136 | | E(HARM)=0.000 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=27.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12481.554 E(kin)=2560.093 temperature=177.856 | | Etotal =-15041.647 grad(E)=21.105 E(BOND)=1169.266 E(ANGL)=799.740 | | E(DIHE)=2267.773 E(IMPR)=162.457 E(VDW )=1267.019 E(ELEC)=-20744.196 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=31.625 | | 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)=110.500 E(kin)=20.838 temperature=1.448 | | Etotal =103.610 grad(E)=0.237 E(BOND)=19.168 E(ANGL)=20.853 | | E(DIHE)=5.519 E(IMPR)=11.732 E(VDW )=25.955 E(ELEC)=98.328 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=3.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12693.738 E(kin)=2533.149 temperature=175.984 | | Etotal =-15226.887 grad(E)=20.489 E(BOND)=1141.963 E(ANGL)=774.112 | | E(DIHE)=2263.126 E(IMPR)=155.768 E(VDW )=1275.661 E(ELEC)=-20875.674 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=33.417 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12670.091 E(kin)=2526.455 temperature=175.519 | | Etotal =-15196.546 grad(E)=20.736 E(BOND)=1160.897 E(ANGL)=769.595 | | E(DIHE)=2264.658 E(IMPR)=157.090 E(VDW )=1316.969 E(ELEC)=-20900.713 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=30.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.498 E(kin)=14.574 temperature=1.012 | | Etotal =28.745 grad(E)=0.137 E(BOND)=16.352 E(ANGL)=16.963 | | E(DIHE)=5.262 E(IMPR)=6.340 E(VDW )=25.783 E(ELEC)=44.036 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=3.324 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12575.822 E(kin)=2543.274 temperature=176.687 | | Etotal =-15119.096 grad(E)=20.920 E(BOND)=1165.081 E(ANGL)=784.667 | | E(DIHE)=2266.216 E(IMPR)=159.774 E(VDW )=1291.994 E(ELEC)=-20822.455 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=31.021 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.975 E(kin)=24.621 temperature=1.710 | | Etotal =108.532 grad(E)=0.267 E(BOND)=18.300 E(ANGL)=24.258 | | E(DIHE)=5.612 E(IMPR)=9.804 E(VDW )=35.958 E(ELEC)=109.216 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=3.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12713.003 E(kin)=2532.691 temperature=175.952 | | Etotal =-15245.695 grad(E)=20.601 E(BOND)=1169.751 E(ANGL)=771.531 | | E(DIHE)=2261.953 E(IMPR)=150.834 E(VDW )=1266.559 E(ELEC)=-20900.132 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=28.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12713.227 E(kin)=2521.422 temperature=175.169 | | Etotal =-15234.649 grad(E)=20.655 E(BOND)=1147.967 E(ANGL)=766.108 | | E(DIHE)=2256.591 E(IMPR)=153.306 E(VDW )=1304.939 E(ELEC)=-20902.306 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=32.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.495 E(kin)=18.068 temperature=1.255 | | Etotal =20.236 grad(E)=0.162 E(BOND)=15.176 E(ANGL)=13.245 | | E(DIHE)=3.088 E(IMPR)=6.637 E(VDW )=23.468 E(ELEC)=31.649 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=2.941 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12621.624 E(kin)=2535.990 temperature=176.181 | | Etotal =-15157.614 grad(E)=20.832 E(BOND)=1159.376 E(ANGL)=778.481 | | E(DIHE)=2263.008 E(IMPR)=157.618 E(VDW )=1296.309 E(ELEC)=-20849.072 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=31.453 | | 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 150 steps ----------------------- | E(kin)+E(total)=120.428 E(kin)=24.881 temperature=1.729 | | Etotal =104.673 grad(E)=0.269 E(BOND)=19.108 E(ANGL)=22.964 | | E(DIHE)=6.691 E(IMPR)=9.384 E(VDW )=32.906 E(ELEC)=98.504 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=3.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12760.074 E(kin)=2544.622 temperature=176.781 | | Etotal =-15304.697 grad(E)=20.292 E(BOND)=1144.621 E(ANGL)=752.018 | | E(DIHE)=2255.908 E(IMPR)=157.302 E(VDW )=1300.435 E(ELEC)=-20955.913 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=33.002 | | 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)=-12719.997 E(kin)=2525.197 temperature=175.431 | | Etotal =-15245.194 grad(E)=20.616 E(BOND)=1149.414 E(ANGL)=759.193 | | E(DIHE)=2263.984 E(IMPR)=160.470 E(VDW )=1276.994 E(ELEC)=-20893.725 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=32.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.223 E(kin)=16.004 temperature=1.112 | | Etotal =23.448 grad(E)=0.113 E(BOND)=15.036 E(ANGL)=14.120 | | E(DIHE)=4.181 E(IMPR)=7.541 E(VDW )=10.494 E(ELEC)=26.034 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=3.442 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12646.217 E(kin)=2533.292 temperature=175.994 | | Etotal =-15179.509 grad(E)=20.778 E(BOND)=1156.886 E(ANGL)=773.659 | | E(DIHE)=2263.252 E(IMPR)=158.331 E(VDW )=1291.480 E(ELEC)=-20860.235 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=31.608 | | E(COUP)=0.000 E(CARB)=0.000 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)=112.797 E(kin)=23.455 temperature=1.630 | | Etotal =98.959 grad(E)=0.257 E(BOND)=18.681 E(ANGL)=22.696 | | E(DIHE)=6.174 E(IMPR)=9.044 E(VDW )=30.159 E(ELEC)=88.434 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 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] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : 0.02490 -0.00247 0.03706 ang. mom. [amu A/ps] :-122491.27241-112929.91050 63337.54000 kin. ener. [Kcal/mol] : 0.57694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-13129.018 E(kin)=2151.093 temperature=149.441 | | Etotal =-15280.111 grad(E)=20.417 E(BOND)=1136.187 E(ANGL)=778.873 | | E(DIHE)=2255.908 E(IMPR)=163.468 E(VDW )=1300.435 E(ELEC)=-20955.913 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=33.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13468.715 E(kin)=2208.289 temperature=153.415 | | Etotal =-15677.004 grad(E)=19.125 E(BOND)=1092.953 E(ANGL)=698.702 | | E(DIHE)=2258.720 E(IMPR)=139.527 E(VDW )=1344.501 E(ELEC)=-21250.422 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=33.661 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13323.158 E(kin)=2201.753 temperature=152.961 | | Etotal =-15524.912 grad(E)=19.691 E(BOND)=1099.763 E(ANGL)=726.521 | | E(DIHE)=2256.931 E(IMPR)=148.438 E(VDW )=1310.003 E(ELEC)=-21106.176 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=33.303 | | 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)=103.479 E(kin)=20.869 temperature=1.450 | | Etotal =94.307 grad(E)=0.287 E(BOND)=18.778 E(ANGL)=18.303 | | E(DIHE)=5.198 E(IMPR)=8.715 E(VDW )=29.663 E(ELEC)=94.439 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=1.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13567.719 E(kin)=2147.983 temperature=149.225 | | Etotal =-15715.701 grad(E)=19.208 E(BOND)=1108.212 E(ANGL)=705.154 | | E(DIHE)=2260.200 E(IMPR)=136.388 E(VDW )=1432.897 E(ELEC)=-21388.933 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=26.742 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13533.965 E(kin)=2169.781 temperature=150.740 | | Etotal =-15703.746 grad(E)=19.240 E(BOND)=1083.906 E(ANGL)=693.819 | | E(DIHE)=2260.454 E(IMPR)=144.328 E(VDW )=1436.555 E(ELEC)=-21359.710 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=32.164 | | 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)=33.473 E(kin)=17.531 temperature=1.218 | | Etotal =32.902 grad(E)=0.177 E(BOND)=19.299 E(ANGL)=12.386 | | E(DIHE)=2.111 E(IMPR)=4.741 E(VDW )=33.551 E(ELEC)=56.575 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=3.909 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13428.562 E(kin)=2185.767 temperature=151.850 | | Etotal =-15614.329 grad(E)=19.465 E(BOND)=1091.834 E(ANGL)=710.170 | | E(DIHE)=2258.692 E(IMPR)=146.383 E(VDW )=1373.279 E(ELEC)=-21232.943 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=32.733 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.476 E(kin)=25.040 temperature=1.740 | | Etotal =113.946 grad(E)=0.328 E(BOND)=20.625 E(ANGL)=22.618 | | E(DIHE)=4.341 E(IMPR)=7.310 E(VDW )=70.758 E(ELEC)=148.760 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=3.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13614.636 E(kin)=2157.959 temperature=149.918 | | Etotal =-15772.595 grad(E)=19.077 E(BOND)=1072.356 E(ANGL)=671.835 | | E(DIHE)=2252.604 E(IMPR)=138.058 E(VDW )=1420.243 E(ELEC)=-21367.496 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=34.832 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13582.678 E(kin)=2165.386 temperature=150.434 | | Etotal =-15748.064 grad(E)=19.121 E(BOND)=1081.424 E(ANGL)=685.018 | | E(DIHE)=2257.493 E(IMPR)=135.975 E(VDW )=1430.986 E(ELEC)=-21373.969 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=30.229 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.688 E(kin)=11.184 temperature=0.777 | | Etotal =20.218 grad(E)=0.120 E(BOND)=18.494 E(ANGL)=11.910 | | E(DIHE)=4.000 E(IMPR)=4.499 E(VDW )=14.800 E(ELEC)=17.985 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=3.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13479.934 E(kin)=2178.973 temperature=151.378 | | Etotal =-15658.907 grad(E)=19.351 E(BOND)=1088.364 E(ANGL)=701.786 | | E(DIHE)=2258.293 E(IMPR)=142.914 E(VDW )=1392.515 E(ELEC)=-21279.952 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=31.899 | | E(COUP)=0.000 E(CARB)=0.000 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)=129.226 E(kin)=23.494 temperature=1.632 | | Etotal =112.989 grad(E)=0.321 E(BOND)=20.535 E(ANGL)=22.998 | | E(DIHE)=4.268 E(IMPR)=8.151 E(VDW )=64.427 E(ELEC)=138.854 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=3.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13563.178 E(kin)=2154.608 temperature=149.686 | | Etotal =-15717.786 grad(E)=19.384 E(BOND)=1091.864 E(ANGL)=701.469 | | E(DIHE)=2260.157 E(IMPR)=135.032 E(VDW )=1400.014 E(ELEC)=-21343.247 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=30.961 | | 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)=-13583.444 E(kin)=2152.860 temperature=149.564 | | Etotal =-15736.305 grad(E)=19.152 E(BOND)=1082.297 E(ANGL)=696.321 | | E(DIHE)=2256.046 E(IMPR)=137.924 E(VDW )=1428.051 E(ELEC)=-21372.341 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=29.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.589 E(kin)=14.066 temperature=0.977 | | Etotal =22.245 grad(E)=0.135 E(BOND)=14.753 E(ANGL)=17.911 | | E(DIHE)=3.643 E(IMPR)=5.559 E(VDW )=18.704 E(ELEC)=28.303 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=1.690 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13505.811 E(kin)=2172.445 temperature=150.925 | | Etotal =-15678.257 grad(E)=19.301 E(BOND)=1086.848 E(ANGL)=700.420 | | E(DIHE)=2257.731 E(IMPR)=141.666 E(VDW )=1401.399 E(ELEC)=-21303.049 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=31.382 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.994 E(kin)=24.317 temperature=1.689 | | Etotal =104.028 grad(E)=0.299 E(BOND)=19.431 E(ANGL)=21.965 | | E(DIHE)=4.234 E(IMPR)=7.888 E(VDW )=58.629 E(ELEC)=127.519 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=3.273 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.00866 0.00767 -0.00919 ang. mom. [amu A/ps] : -57316.22266 40999.20296 -8795.24398 kin. ener. [Kcal/mol] : 0.06301 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-13848.659 E(kin)=1838.593 temperature=127.731 | | Etotal =-15687.252 grad(E)=19.558 E(BOND)=1091.864 E(ANGL)=728.070 | | E(DIHE)=2260.157 E(IMPR)=138.965 E(VDW )=1400.014 E(ELEC)=-21343.247 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=30.961 | | 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 655005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14297.866 E(kin)=1823.184 temperature=126.661 | | Etotal =-16121.050 grad(E)=17.886 E(BOND)=1003.867 E(ANGL)=621.230 | | E(DIHE)=2251.866 E(IMPR)=123.939 E(VDW )=1432.089 E(ELEC)=-21594.966 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=34.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14134.072 E(kin)=1853.721 temperature=128.782 | | Etotal =-15987.793 grad(E)=18.219 E(BOND)=1032.753 E(ANGL)=642.918 | | E(DIHE)=2262.838 E(IMPR)=131.691 E(VDW )=1393.411 E(ELEC)=-21486.512 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=29.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.904 E(kin)=30.615 temperature=2.127 | | Etotal =111.781 grad(E)=0.435 E(BOND)=24.124 E(ANGL)=31.621 | | E(DIHE)=4.651 E(IMPR)=4.761 E(VDW )=25.857 E(ELEC)=86.032 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=1.790 | | 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 654663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14357.108 E(kin)=1806.119 temperature=125.475 | | Etotal =-16163.227 grad(E)=17.445 E(BOND)=1011.385 E(ANGL)=612.298 | | E(DIHE)=2253.745 E(IMPR)=128.577 E(VDW )=1442.143 E(ELEC)=-21645.388 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=30.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14346.153 E(kin)=1805.578 temperature=125.438 | | Etotal =-16151.731 grad(E)=17.716 E(BOND)=1011.015 E(ANGL)=602.728 | | E(DIHE)=2257.913 E(IMPR)=126.866 E(VDW )=1462.816 E(ELEC)=-21648.269 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=30.907 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.899 E(kin)=17.776 temperature=1.235 | | Etotal =18.464 grad(E)=0.317 E(BOND)=17.959 E(ANGL)=14.195 | | E(DIHE)=3.562 E(IMPR)=5.004 E(VDW )=15.218 E(ELEC)=26.096 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=1.451 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14240.112 E(kin)=1829.649 temperature=127.110 | | Etotal =-16069.762 grad(E)=17.967 E(BOND)=1021.884 E(ANGL)=622.823 | | E(DIHE)=2260.375 E(IMPR)=129.278 E(VDW )=1428.114 E(ELEC)=-21567.391 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=30.252 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.021 E(kin)=34.728 temperature=2.413 | | Etotal =114.616 grad(E)=0.456 E(BOND)=23.882 E(ANGL)=31.694 | | E(DIHE)=4.819 E(IMPR)=5.447 E(VDW )=40.674 E(ELEC)=102.872 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=1.756 | | 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 654519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14362.172 E(kin)=1808.523 temperature=125.642 | | Etotal =-16170.695 grad(E)=17.644 E(BOND)=974.004 E(ANGL)=616.891 | | E(DIHE)=2256.990 E(IMPR)=123.606 E(VDW )=1440.284 E(ELEC)=-21616.229 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=28.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14370.215 E(kin)=1800.315 temperature=125.072 | | Etotal =-16170.530 grad(E)=17.682 E(BOND)=1000.027 E(ANGL)=609.844 | | E(DIHE)=2256.890 E(IMPR)=123.497 E(VDW )=1472.315 E(ELEC)=-21669.819 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=32.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.641 E(kin)=11.657 temperature=0.810 | | Etotal =12.073 grad(E)=0.158 E(BOND)=16.835 E(ANGL)=14.709 | | E(DIHE)=2.856 E(IMPR)=5.248 E(VDW )=20.672 E(ELEC)=27.410 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=2.538 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14283.480 E(kin)=1819.871 temperature=126.431 | | Etotal =-16103.351 grad(E)=17.872 E(BOND)=1014.598 E(ANGL)=618.497 | | E(DIHE)=2259.214 E(IMPR)=127.351 E(VDW )=1442.847 E(ELEC)=-21601.534 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=30.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.958 E(kin)=32.258 temperature=2.241 | | Etotal =105.181 grad(E)=0.406 E(BOND)=24.101 E(ANGL)=27.914 | | E(DIHE)=4.572 E(IMPR)=6.032 E(VDW )=40.982 E(ELEC)=98.168 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=2.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14342.972 E(kin)=1800.904 temperature=125.113 | | Etotal =-16143.876 grad(E)=17.912 E(BOND)=1012.179 E(ANGL)=633.326 | | E(DIHE)=2247.231 E(IMPR)=125.226 E(VDW )=1450.949 E(ELEC)=-21647.320 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=30.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14350.839 E(kin)=1797.049 temperature=124.845 | | Etotal =-16147.888 grad(E)=17.707 E(BOND)=1004.392 E(ANGL)=611.566 | | E(DIHE)=2252.264 E(IMPR)=123.915 E(VDW )=1440.507 E(ELEC)=-21613.086 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=27.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.939 E(kin)=13.177 temperature=0.915 | | Etotal =12.649 grad(E)=0.168 E(BOND)=14.156 E(ANGL)=15.403 | | E(DIHE)=7.598 E(IMPR)=6.043 E(VDW )=13.271 E(ELEC)=22.357 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=2.907 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14300.320 E(kin)=1814.165 temperature=126.034 | | Etotal =-16114.485 grad(E)=17.831 E(BOND)=1012.047 E(ANGL)=616.764 | | E(DIHE)=2257.476 E(IMPR)=126.492 E(VDW )=1442.262 E(ELEC)=-21604.422 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=30.095 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.969 E(kin)=30.356 temperature=2.109 | | Etotal =93.323 grad(E)=0.369 E(BOND)=22.479 E(ANGL)=25.548 | | E(DIHE)=6.258 E(IMPR)=6.216 E(VDW )=36.121 E(ELEC)=85.894 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 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] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : 0.00910 -0.01753 0.00439 ang. mom. [amu A/ps] :-116896.66001 -6159.73342 48356.45995 kin. ener. [Kcal/mol] : 0.11808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-14672.209 E(kin)=1449.937 temperature=100.730 | | Etotal =-16122.145 grad(E)=18.031 E(BOND)=1012.179 E(ANGL)=655.056 | | E(DIHE)=2247.231 E(IMPR)=125.226 E(VDW )=1450.949 E(ELEC)=-21647.320 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=30.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15122.172 E(kin)=1476.059 temperature=102.545 | | Etotal =-16598.231 grad(E)=15.874 E(BOND)=896.555 E(ANGL)=558.798 | | E(DIHE)=2238.754 E(IMPR)=111.531 E(VDW )=1497.894 E(ELEC)=-21932.988 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=25.996 | | 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)=-14942.525 E(kin)=1494.677 temperature=103.839 | | Etotal =-16437.202 grad(E)=16.359 E(BOND)=936.555 E(ANGL)=569.584 | | E(DIHE)=2241.086 E(IMPR)=118.860 E(VDW )=1437.590 E(ELEC)=-21775.758 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=29.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.962 E(kin)=26.670 temperature=1.853 | | Etotal =119.331 grad(E)=0.512 E(BOND)=19.657 E(ANGL)=25.216 | | E(DIHE)=3.071 E(IMPR)=5.194 E(VDW )=29.515 E(ELEC)=100.415 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=3.121 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15176.622 E(kin)=1437.188 temperature=99.845 | | Etotal =-16613.810 grad(E)=15.645 E(BOND)=926.096 E(ANGL)=510.705 | | E(DIHE)=2246.596 E(IMPR)=115.795 E(VDW )=1593.278 E(ELEC)=-22037.924 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=28.015 | | 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)=-15163.918 E(kin)=1444.704 temperature=100.367 | | Etotal =-16608.623 grad(E)=15.794 E(BOND)=915.704 E(ANGL)=531.292 | | E(DIHE)=2246.879 E(IMPR)=114.917 E(VDW )=1553.998 E(ELEC)=-22006.621 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=30.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.593 E(kin)=16.181 temperature=1.124 | | Etotal =18.185 grad(E)=0.302 E(BOND)=13.976 E(ANGL)=14.586 | | E(DIHE)=2.992 E(IMPR)=5.491 E(VDW )=30.994 E(ELEC)=40.105 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=2.487 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15053.222 E(kin)=1469.691 temperature=102.103 | | Etotal =-16522.913 grad(E)=16.076 E(BOND)=926.129 E(ANGL)=550.438 | | E(DIHE)=2243.982 E(IMPR)=116.888 E(VDW )=1495.794 E(ELEC)=-21891.190 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=30.163 | | E(COUP)=0.000 E(CARB)=0.000 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)=146.932 E(kin)=33.329 temperature=2.315 | | Etotal =120.961 grad(E)=0.506 E(BOND)=19.989 E(ANGL)=28.122 | | E(DIHE)=4.193 E(IMPR)=5.697 E(VDW )=65.602 E(ELEC)=138.457 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.856 | | 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 656948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15185.359 E(kin)=1446.958 temperature=100.524 | | Etotal =-16632.318 grad(E)=15.554 E(BOND)=889.765 E(ANGL)=533.430 | | E(DIHE)=2250.669 E(IMPR)=122.713 E(VDW )=1552.875 E(ELEC)=-22022.616 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=36.079 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15179.134 E(kin)=1440.736 temperature=100.091 | | Etotal =-16619.870 grad(E)=15.761 E(BOND)=917.168 E(ANGL)=521.655 | | E(DIHE)=2251.473 E(IMPR)=115.623 E(VDW )=1592.666 E(ELEC)=-22053.015 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=30.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.024 E(kin)=14.118 temperature=0.981 | | Etotal =15.524 grad(E)=0.236 E(BOND)=11.990 E(ANGL)=11.201 | | E(DIHE)=3.137 E(IMPR)=5.001 E(VDW )=12.090 E(ELEC)=15.130 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=3.492 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15095.193 E(kin)=1460.039 temperature=101.432 | | Etotal =-16555.232 grad(E)=15.971 E(BOND)=923.142 E(ANGL)=540.843 | | E(DIHE)=2246.479 E(IMPR)=116.466 E(VDW )=1528.085 E(ELEC)=-21945.132 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=30.170 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.911 E(kin)=31.517 temperature=2.190 | | Etotal =109.196 grad(E)=0.460 E(BOND)=18.225 E(ANGL)=27.444 | | E(DIHE)=5.241 E(IMPR)=5.507 E(VDW )=70.733 E(ELEC)=136.660 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=3.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15164.121 E(kin)=1432.806 temperature=99.540 | | Etotal =-16596.926 grad(E)=15.934 E(BOND)=904.348 E(ANGL)=547.278 | | E(DIHE)=2254.321 E(IMPR)=126.095 E(VDW )=1539.256 E(ELEC)=-22001.971 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=28.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15177.557 E(kin)=1436.963 temperature=99.829 | | Etotal =-16614.520 grad(E)=15.751 E(BOND)=915.969 E(ANGL)=529.086 | | E(DIHE)=2256.323 E(IMPR)=119.044 E(VDW )=1548.355 E(ELEC)=-22018.321 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=29.672 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.270 E(kin)=9.836 temperature=0.683 | | Etotal =13.417 grad(E)=0.181 E(BOND)=9.445 E(ANGL)=17.722 | | E(DIHE)=3.067 E(IMPR)=4.719 E(VDW )=15.033 E(ELEC)=18.230 | | E(HARM)=0.000 E(CDIH)=0.729 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15115.784 E(kin)=1454.270 temperature=101.032 | | Etotal =-16570.054 grad(E)=15.916 E(BOND)=921.349 E(ANGL)=537.904 | | E(DIHE)=2248.940 E(IMPR)=117.111 E(VDW )=1533.152 E(ELEC)=-21963.429 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=30.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.401 E(kin)=29.479 temperature=2.048 | | Etotal =98.219 grad(E)=0.419 E(BOND)=16.765 E(ANGL)=25.871 | | E(DIHE)=6.413 E(IMPR)=5.437 E(VDW )=62.337 E(ELEC)=122.859 | | E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=3.017 | | E(COUP)=0.000 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] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.01920 0.00488 -0.00676 ang. mom. [amu A/ps] : -57486.46479 12394.98438 -16989.71918 kin. ener. [Kcal/mol] : 0.12637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-15540.026 E(kin)=1056.900 temperature=73.425 | | Etotal =-16596.926 grad(E)=15.934 E(BOND)=904.348 E(ANGL)=547.278 | | E(DIHE)=2254.321 E(IMPR)=126.095 E(VDW )=1539.256 E(ELEC)=-22001.971 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=28.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15912.193 E(kin)=1090.225 temperature=75.741 | | Etotal =-17002.419 grad(E)=14.036 E(BOND)=825.798 E(ANGL)=450.135 | | E(DIHE)=2240.089 E(IMPR)=105.288 E(VDW )=1597.896 E(ELEC)=-22255.316 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=28.952 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15776.445 E(kin)=1125.418 temperature=78.185 | | Etotal =-16901.862 grad(E)=14.282 E(BOND)=850.383 E(ANGL)=472.141 | | E(DIHE)=2246.621 E(IMPR)=105.914 E(VDW )=1532.320 E(ELEC)=-22142.277 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=27.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.229 E(kin)=29.692 temperature=2.063 | | Etotal =103.511 grad(E)=0.492 E(BOND)=17.933 E(ANGL)=24.335 | | E(DIHE)=3.403 E(IMPR)=4.813 E(VDW )=27.723 E(ELEC)=80.685 | | E(HARM)=0.000 E(CDIH)=0.868 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 | ------------------------------------------------------------------------------- NBONDS: found 660297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15977.806 E(kin)=1085.677 temperature=75.425 | | Etotal =-17063.483 grad(E)=13.436 E(BOND)=835.903 E(ANGL)=420.282 | | E(DIHE)=2241.822 E(IMPR)=99.711 E(VDW )=1624.838 E(ELEC)=-22318.391 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=27.912 | | 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)=-15952.066 E(kin)=1087.031 temperature=75.519 | | Etotal =-17039.097 grad(E)=13.745 E(BOND)=841.392 E(ANGL)=442.301 | | E(DIHE)=2242.688 E(IMPR)=97.993 E(VDW )=1638.467 E(ELEC)=-22335.798 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=28.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.378 E(kin)=12.201 temperature=0.848 | | Etotal =18.783 grad(E)=0.244 E(BOND)=12.301 E(ANGL)=11.097 | | E(DIHE)=2.364 E(IMPR)=3.641 E(VDW )=13.773 E(ELEC)=21.521 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=2.047 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15864.256 E(kin)=1106.224 temperature=76.852 | | Etotal =-16970.480 grad(E)=14.014 E(BOND)=845.887 E(ANGL)=457.221 | | E(DIHE)=2244.655 E(IMPR)=101.954 E(VDW )=1585.394 E(ELEC)=-22239.038 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=28.413 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.821 E(kin)=29.726 temperature=2.065 | | Etotal =101.203 grad(E)=0.472 E(BOND)=16.021 E(ANGL)=24.089 | | E(DIHE)=3.528 E(IMPR)=5.822 E(VDW )=57.410 E(ELEC)=113.355 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=2.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15976.410 E(kin)=1080.496 temperature=75.065 | | Etotal =-17056.905 grad(E)=13.816 E(BOND)=828.297 E(ANGL)=464.635 | | E(DIHE)=2237.723 E(IMPR)=95.545 E(VDW )=1606.423 E(ELEC)=-22321.757 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=28.936 | | 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)=-15979.021 E(kin)=1079.659 temperature=75.006 | | Etotal =-17058.681 grad(E)=13.686 E(BOND)=836.204 E(ANGL)=446.077 | | E(DIHE)=2241.331 E(IMPR)=97.555 E(VDW )=1613.121 E(ELEC)=-22327.168 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=29.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.121 E(kin)=9.842 temperature=0.684 | | Etotal =10.749 grad(E)=0.233 E(BOND)=10.557 E(ANGL)=11.927 | | E(DIHE)=3.033 E(IMPR)=2.548 E(VDW )=9.042 E(ELEC)=19.093 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=1.396 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15902.511 E(kin)=1097.369 temperature=76.237 | | Etotal =-16999.880 grad(E)=13.904 E(BOND)=842.659 E(ANGL)=453.506 | | E(DIHE)=2243.547 E(IMPR)=100.488 E(VDW )=1594.636 E(ELEC)=-22268.414 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=28.804 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.679 E(kin)=27.896 temperature=1.938 | | Etotal =92.711 grad(E)=0.437 E(BOND)=15.136 E(ANGL)=21.491 | | E(DIHE)=3.718 E(IMPR)=5.391 E(VDW )=48.943 E(ELEC)=102.048 | | E(HARM)=0.000 E(CDIH)=0.820 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 | ------------------------------------------------------------------------------- NBONDS: found 661537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15951.740 E(kin)=1068.170 temperature=74.208 | | Etotal =-17019.911 grad(E)=13.968 E(BOND)=847.990 E(ANGL)=477.818 | | E(DIHE)=2243.068 E(IMPR)=91.813 E(VDW )=1583.437 E(ELEC)=-22299.322 | | E(HARM)=0.000 E(CDIH)=4.471 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15966.298 E(kin)=1076.432 temperature=74.782 | | Etotal =-17042.730 grad(E)=13.707 E(BOND)=840.123 E(ANGL)=451.747 | | E(DIHE)=2238.628 E(IMPR)=97.746 E(VDW )=1590.096 E(ELEC)=-22294.053 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=28.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.070 E(kin)=8.904 temperature=0.619 | | Etotal =14.568 grad(E)=0.180 E(BOND)=10.003 E(ANGL)=12.246 | | E(DIHE)=2.472 E(IMPR)=3.106 E(VDW )=11.352 E(ELEC)=23.987 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=2.274 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15918.458 E(kin)=1092.135 temperature=75.873 | | Etotal =-17010.593 grad(E)=13.855 E(BOND)=842.025 E(ANGL)=453.067 | | E(DIHE)=2242.317 E(IMPR)=99.802 E(VDW )=1593.501 E(ELEC)=-22274.824 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=28.715 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.233 E(kin)=26.185 temperature=1.819 | | Etotal =82.727 grad(E)=0.398 E(BOND)=14.073 E(ANGL)=19.608 | | E(DIHE)=4.053 E(IMPR)=5.061 E(VDW )=42.809 E(ELEC)=89.874 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=2.155 | | E(COUP)=0.000 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] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : -0.00205 0.00102 -0.00480 ang. mom. [amu A/ps] : 1326.64771 17351.46234 -16596.83392 kin. ener. [Kcal/mol] : 0.00817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-16292.183 E(kin)=727.728 temperature=50.557 | | Etotal =-17019.911 grad(E)=13.968 E(BOND)=847.990 E(ANGL)=477.818 | | E(DIHE)=2243.068 E(IMPR)=91.813 E(VDW )=1583.437 E(ELEC)=-22299.322 | | E(HARM)=0.000 E(CDIH)=4.471 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 | ------------------------------------------------------------------------------- NBONDS: found 662094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16700.163 E(kin)=740.576 temperature=51.450 | | Etotal =-17440.739 grad(E)=11.183 E(BOND)=759.974 E(ANGL)=385.189 | | E(DIHE)=2238.397 E(IMPR)=81.952 E(VDW )=1612.048 E(ELEC)=-22549.296 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=26.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16547.064 E(kin)=769.282 temperature=53.444 | | Etotal =-17316.346 grad(E)=11.844 E(BOND)=767.815 E(ANGL)=391.967 | | E(DIHE)=2241.242 E(IMPR)=87.344 E(VDW )=1588.066 E(ELEC)=-22422.775 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=26.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.946 E(kin)=26.573 temperature=1.846 | | Etotal =103.854 grad(E)=0.556 E(BOND)=18.928 E(ANGL)=20.456 | | E(DIHE)=2.310 E(IMPR)=4.141 E(VDW )=8.950 E(ELEC)=74.786 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=1.713 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16744.968 E(kin)=722.579 temperature=50.199 | | Etotal =-17467.547 grad(E)=11.010 E(BOND)=760.911 E(ANGL)=361.933 | | E(DIHE)=2237.972 E(IMPR)=83.266 E(VDW )=1720.917 E(ELEC)=-22665.272 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=28.991 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16728.981 E(kin)=724.594 temperature=50.339 | | Etotal =-17453.575 grad(E)=11.183 E(BOND)=750.716 E(ANGL)=369.407 | | E(DIHE)=2236.860 E(IMPR)=84.268 E(VDW )=1689.226 E(ELEC)=-22617.146 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=29.251 | | 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)=11.300 E(kin)=9.337 temperature=0.649 | | Etotal =12.694 grad(E)=0.218 E(BOND)=14.617 E(ANGL)=9.902 | | E(DIHE)=2.929 E(IMPR)=3.387 E(VDW )=33.252 E(ELEC)=42.326 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16638.022 E(kin)=746.938 temperature=51.892 | | Etotal =-17384.960 grad(E)=11.513 E(BOND)=759.266 E(ANGL)=380.687 | | E(DIHE)=2239.051 E(IMPR)=85.806 E(VDW )=1638.646 E(ELEC)=-22519.961 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=27.768 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.565 E(kin)=29.932 temperature=2.079 | | Etotal =100.903 grad(E)=0.536 E(BOND)=18.948 E(ANGL)=19.634 | | E(DIHE)=3.429 E(IMPR)=4.084 E(VDW )=56.136 E(ELEC)=114.618 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=2.176 | | 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 663667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16736.918 E(kin)=723.166 temperature=50.240 | | Etotal =-17460.085 grad(E)=11.246 E(BOND)=744.764 E(ANGL)=353.370 | | E(DIHE)=2238.957 E(IMPR)=80.088 E(VDW )=1712.115 E(ELEC)=-22619.960 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=27.179 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16747.985 E(kin)=719.016 temperature=49.952 | | Etotal =-17467.002 grad(E)=11.114 E(BOND)=749.780 E(ANGL)=360.535 | | E(DIHE)=2239.046 E(IMPR)=82.964 E(VDW )=1737.904 E(ELEC)=-22668.103 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=27.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.140 E(kin)=6.987 temperature=0.485 | | Etotal =8.807 grad(E)=0.114 E(BOND)=12.744 E(ANGL)=9.486 | | E(DIHE)=1.690 E(IMPR)=2.802 E(VDW )=13.333 E(ELEC)=23.554 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=2.260 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16674.677 E(kin)=737.631 temperature=51.245 | | Etotal =-17412.308 grad(E)=11.380 E(BOND)=756.104 E(ANGL)=373.970 | | E(DIHE)=2239.049 E(IMPR)=84.859 E(VDW )=1671.732 E(ELEC)=-22569.341 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=27.560 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.650 E(kin)=28.050 temperature=1.949 | | Etotal =91.155 grad(E)=0.481 E(BOND)=17.706 E(ANGL)=19.423 | | E(DIHE)=2.965 E(IMPR)=3.941 E(VDW )=65.951 E(ELEC)=117.559 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=2.224 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16703.381 E(kin)=706.826 temperature=49.105 | | Etotal =-17410.207 grad(E)=11.368 E(BOND)=748.700 E(ANGL)=370.554 | | E(DIHE)=2251.178 E(IMPR)=92.460 E(VDW )=1632.276 E(ELEC)=-22534.784 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=26.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16722.912 E(kin)=715.142 temperature=49.683 | | Etotal =-17438.054 grad(E)=11.205 E(BOND)=746.723 E(ANGL)=368.931 | | E(DIHE)=2243.916 E(IMPR)=82.621 E(VDW )=1647.034 E(ELEC)=-22557.099 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=25.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.936 E(kin)=5.474 temperature=0.380 | | Etotal =13.045 grad(E)=0.103 E(BOND)=11.195 E(ANGL)=8.001 | | E(DIHE)=3.977 E(IMPR)=2.847 E(VDW )=31.727 E(ELEC)=37.432 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16686.736 E(kin)=732.009 temperature=50.854 | | Etotal =-17418.744 grad(E)=11.336 E(BOND)=753.758 E(ANGL)=372.710 | | E(DIHE)=2240.266 E(IMPR)=84.299 E(VDW )=1665.558 E(ELEC)=-22566.281 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=27.089 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.457 E(kin)=26.314 temperature=1.828 | | Etotal =79.992 grad(E)=0.427 E(BOND)=16.821 E(ANGL)=17.427 | | E(DIHE)=3.871 E(IMPR)=3.823 E(VDW )=60.234 E(ELEC)=103.650 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=2.190 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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 4829 SELRPN: 779 atoms have been selected out of 4829 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 4829 SELRPN: 779 atoms have been selected out of 4829 SELRPN: 779 atoms have been selected out of 4829 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 SELRPN: 4829 atoms have been selected out of 4829 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 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 SELRPN: 11 atoms have been selected out of 4829 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 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 SELRPN: 9 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 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 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 SELRPN: 6 atoms have been selected out of 4829 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 96 atoms have been selected out of 4829 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 SELRPN: 101 atoms have been selected out of 4829 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4829 atoms have been selected out of 4829 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= 14487 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 velocity [A/ps] : 0.00668 -0.01331 -0.00833 ang. mom. [amu A/ps] : 72873.15187 27959.76077 -6240.46646 kin. ener. [Kcal/mol] : 0.08400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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)=-17049.051 E(kin)=361.157 temperature=25.090 | | Etotal =-17410.207 grad(E)=11.368 E(BOND)=748.700 E(ANGL)=370.554 | | E(DIHE)=2251.178 E(IMPR)=92.460 E(VDW )=1632.276 E(ELEC)=-22534.784 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=26.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17451.328 E(kin)=375.569 temperature=26.092 | | Etotal =-17826.897 grad(E)=7.931 E(BOND)=672.794 E(ANGL)=294.702 | | E(DIHE)=2234.573 E(IMPR)=66.668 E(VDW )=1697.762 E(ELEC)=-22822.928 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=26.455 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17306.381 E(kin)=409.063 temperature=28.419 | | Etotal =-17715.444 grad(E)=8.529 E(BOND)=671.868 E(ANGL)=308.340 | | E(DIHE)=2240.937 E(IMPR)=72.326 E(VDW )=1629.669 E(ELEC)=-22667.779 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=25.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.319 E(kin)=28.420 temperature=1.974 | | Etotal =97.615 grad(E)=0.778 E(BOND)=16.663 E(ANGL)=17.213 | | E(DIHE)=5.460 E(IMPR)=3.987 E(VDW )=34.260 E(ELEC)=91.168 | | E(HARM)=0.000 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=1.125 | | 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17504.949 E(kin)=363.860 temperature=25.278 | | Etotal =-17868.810 grad(E)=7.398 E(BOND)=679.968 E(ANGL)=278.569 | | E(DIHE)=2234.225 E(IMPR)=65.923 E(VDW )=1781.399 E(ELEC)=-22939.042 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=26.890 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17481.806 E(kin)=365.982 temperature=25.426 | | Etotal =-17847.788 grad(E)=7.667 E(BOND)=661.492 E(ANGL)=282.956 | | E(DIHE)=2234.697 E(IMPR)=68.642 E(VDW )=1761.331 E(ELEC)=-22885.732 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=25.668 | | 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)=14.140 E(kin)=7.688 temperature=0.534 | | Etotal =15.321 grad(E)=0.299 E(BOND)=10.475 E(ANGL)=6.968 | | E(DIHE)=1.206 E(IMPR)=1.494 E(VDW )=24.962 E(ELEC)=36.586 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=1.679 | | 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)=-17394.094 E(kin)=387.522 temperature=26.922 | | Etotal =-17781.616 grad(E)=8.098 E(BOND)=666.680 E(ANGL)=295.648 | | E(DIHE)=2237.817 E(IMPR)=70.484 E(VDW )=1695.500 E(ELEC)=-22776.756 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=25.686 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.604 E(kin)=29.957 temperature=2.081 | | Etotal =96.231 grad(E)=0.730 E(BOND)=14.853 E(ANGL)=18.262 | | E(DIHE)=5.036 E(IMPR)=3.530 E(VDW )=72.334 E(ELEC)=129.232 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=1.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17496.878 E(kin)=366.523 temperature=25.463 | | Etotal =-17863.401 grad(E)=7.379 E(BOND)=659.928 E(ANGL)=285.995 | | E(DIHE)=2237.419 E(IMPR)=64.426 E(VDW )=1697.791 E(ELEC)=-22837.257 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=24.492 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17504.870 E(kin)=358.926 temperature=24.935 | | Etotal =-17863.797 grad(E)=7.558 E(BOND)=659.836 E(ANGL)=284.696 | | E(DIHE)=2235.215 E(IMPR)=66.754 E(VDW )=1743.827 E(ELEC)=-22885.661 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=27.842 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.863 E(kin)=6.097 temperature=0.424 | | Etotal =7.690 grad(E)=0.220 E(BOND)=8.033 E(ANGL)=5.884 | | E(DIHE)=1.185 E(IMPR)=1.924 E(VDW )=25.766 E(ELEC)=30.568 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=1.435 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17431.019 E(kin)=377.990 temperature=26.260 | | Etotal =-17809.009 grad(E)=7.918 E(BOND)=664.399 E(ANGL)=291.997 | | E(DIHE)=2236.950 E(IMPR)=69.241 E(VDW )=1711.609 E(ELEC)=-22813.058 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=26.405 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.930 E(kin)=28.149 temperature=1.956 | | Etotal =87.716 grad(E)=0.661 E(BOND)=13.379 E(ANGL)=16.141 | | E(DIHE)=4.345 E(IMPR)=3.554 E(VDW )=65.026 E(ELEC)=118.664 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=1.755 | | 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 665950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17457.484 E(kin)=349.139 temperature=24.256 | | Etotal =-17806.624 grad(E)=7.984 E(BOND)=661.246 E(ANGL)=299.571 | | E(DIHE)=2237.977 E(IMPR)=65.211 E(VDW )=1677.168 E(ELEC)=-22779.523 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=27.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17481.109 E(kin)=354.807 temperature=24.649 | | Etotal =-17835.917 grad(E)=7.687 E(BOND)=660.242 E(ANGL)=289.806 | | E(DIHE)=2236.359 E(IMPR)=67.264 E(VDW )=1682.422 E(ELEC)=-22800.738 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=25.297 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.528 E(kin)=3.835 temperature=0.266 | | Etotal =13.667 grad(E)=0.135 E(BOND)=6.855 E(ANGL)=4.620 | | E(DIHE)=1.188 E(IMPR)=1.589 E(VDW )=5.440 E(ELEC)=14.187 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=1.113 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17443.542 E(kin)=372.195 temperature=25.857 | | Etotal =-17815.736 grad(E)=7.860 E(BOND)=663.360 E(ANGL)=291.449 | | E(DIHE)=2236.802 E(IMPR)=68.747 E(VDW )=1704.312 E(ELEC)=-22809.978 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=26.128 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.342 E(kin)=26.433 temperature=1.836 | | Etotal =77.156 grad(E)=0.585 E(BOND)=12.216 E(ANGL)=14.200 | | E(DIHE)=3.818 E(IMPR)=3.292 E(VDW )=57.779 E(ELEC)=103.148 | | E(HARM)=0.000 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=1.688 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.57402 10.91782 -11.47518 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= 14487 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17806.624 grad(E)=7.984 E(BOND)=661.246 E(ANGL)=299.571 | | E(DIHE)=2237.977 E(IMPR)=65.211 E(VDW )=1677.168 E(ELEC)=-22779.523 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=27.026 | | E(COUP)=0.000 E(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 =-17814.469 grad(E)=7.707 E(BOND)=657.670 E(ANGL)=296.165 | | E(DIHE)=2237.916 E(IMPR)=64.810 E(VDW )=1677.077 E(ELEC)=-22779.775 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=27.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17872.536 grad(E)=5.369 E(BOND)=630.539 E(ANGL)=271.959 | | E(DIHE)=2237.421 E(IMPR)=62.039 E(VDW )=1676.362 E(ELEC)=-22782.055 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=27.001 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17921.059 grad(E)=3.848 E(BOND)=603.263 E(ANGL)=258.734 | | E(DIHE)=2236.673 E(IMPR)=61.122 E(VDW )=1675.450 E(ELEC)=-22786.825 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=26.974 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17952.386 grad(E)=3.814 E(BOND)=584.780 E(ANGL)=249.532 | | E(DIHE)=2236.536 E(IMPR)=61.056 E(VDW )=1673.691 E(ELEC)=-22788.482 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=26.836 | | 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= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-17953.421 grad(E)=4.566 E(BOND)=582.824 E(ANGL)=248.136 | | E(DIHE)=2236.524 E(IMPR)=64.074 E(VDW )=1673.348 E(ELEC)=-22788.844 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=26.809 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17968.945 grad(E)=4.519 E(BOND)=582.199 E(ANGL)=241.327 | | E(DIHE)=2235.801 E(IMPR)=61.959 E(VDW )=1670.906 E(ELEC)=-22791.625 | | E(HARM)=0.000 E(CDIH)=3.936 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-17974.707 grad(E)=2.531 E(BOND)=579.234 E(ANGL)=242.129 | | E(DIHE)=2236.021 E(IMPR)=56.436 E(VDW )=1671.661 E(ELEC)=-22790.670 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=26.632 | | E(COUP)=0.000 E(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 =-17984.262 grad(E)=1.893 E(BOND)=576.550 E(ANGL)=239.504 | | E(DIHE)=2235.957 E(IMPR)=54.881 E(VDW )=1670.841 E(ELEC)=-22792.182 | | E(HARM)=0.000 E(CDIH)=3.683 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-17986.845 grad(E)=2.765 E(BOND)=575.404 E(ANGL)=238.005 | | E(DIHE)=2235.953 E(IMPR)=57.105 E(VDW )=1670.182 E(ELEC)=-22793.477 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=26.399 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18001.212 grad(E)=2.374 E(BOND)=573.070 E(ANGL)=234.751 | | E(DIHE)=2236.105 E(IMPR)=55.041 E(VDW )=1668.571 E(ELEC)=-22798.326 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=26.127 | | E(COUP)=0.000 E(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 =-18001.711 grad(E)=2.842 E(BOND)=573.332 E(ANGL)=234.448 | | E(DIHE)=2236.148 E(IMPR)=56.020 E(VDW )=1668.252 E(ELEC)=-22799.410 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=26.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-18015.089 grad(E)=2.589 E(BOND)=573.508 E(ANGL)=232.141 | | E(DIHE)=2235.614 E(IMPR)=55.979 E(VDW )=1666.443 E(ELEC)=-22808.080 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=25.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18015.224 grad(E)=2.340 E(BOND)=573.180 E(ANGL)=232.141 | | E(DIHE)=2235.652 E(IMPR)=55.204 E(VDW )=1666.580 E(ELEC)=-22807.297 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=25.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18026.574 grad(E)=2.345 E(BOND)=572.530 E(ANGL)=229.872 | | E(DIHE)=2235.357 E(IMPR)=55.005 E(VDW )=1665.487 E(ELEC)=-22814.122 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=25.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-18027.266 grad(E)=2.993 E(BOND)=573.153 E(ANGL)=229.633 | | E(DIHE)=2235.281 E(IMPR)=56.401 E(VDW )=1665.213 E(ELEC)=-22816.263 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=25.611 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18037.241 grad(E)=3.186 E(BOND)=575.252 E(ANGL)=228.075 | | E(DIHE)=2234.985 E(IMPR)=57.674 E(VDW )=1663.925 E(ELEC)=-22826.119 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=25.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-18037.542 grad(E)=2.686 E(BOND)=574.667 E(ANGL)=228.106 | | E(DIHE)=2235.021 E(IMPR)=56.262 E(VDW )=1664.072 E(ELEC)=-22824.684 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=25.396 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-18050.017 grad(E)=1.764 E(BOND)=574.280 E(ANGL)=226.698 | | E(DIHE)=2234.662 E(IMPR)=55.019 E(VDW )=1663.048 E(ELEC)=-22832.133 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=25.147 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18054.330 grad(E)=2.273 E(BOND)=576.855 E(ANGL)=227.531 | | E(DIHE)=2234.344 E(IMPR)=56.417 E(VDW )=1662.367 E(ELEC)=-22839.753 | | E(HARM)=0.000 E(CDIH)=2.999 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-18066.374 grad(E)=2.259 E(BOND)=578.312 E(ANGL)=226.909 | | E(DIHE)=2234.101 E(IMPR)=56.058 E(VDW )=1661.384 E(ELEC)=-22850.689 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=24.504 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-18066.374 grad(E)=2.263 E(BOND)=578.321 E(ANGL)=226.911 | | E(DIHE)=2234.100 E(IMPR)=56.066 E(VDW )=1661.383 E(ELEC)=-22850.706 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=24.504 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-18064.509 grad(E)=4.704 E(BOND)=582.903 E(ANGL)=228.217 | | E(DIHE)=2233.783 E(IMPR)=62.256 E(VDW )=1661.291 E(ELEC)=-22860.607 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=24.221 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18071.908 grad(E)=1.814 E(BOND)=579.282 E(ANGL)=226.788 | | E(DIHE)=2233.928 E(IMPR)=54.606 E(VDW )=1661.222 E(ELEC)=-22855.306 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=24.369 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-18076.851 grad(E)=1.246 E(BOND)=578.688 E(ANGL)=226.159 | | E(DIHE)=2233.756 E(IMPR)=53.560 E(VDW )=1661.226 E(ELEC)=-22857.810 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=24.331 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18077.740 grad(E)=1.682 E(BOND)=578.851 E(ANGL)=226.094 | | E(DIHE)=2233.668 E(IMPR)=54.199 E(VDW )=1661.278 E(ELEC)=-22859.409 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=24.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18085.200 grad(E)=1.225 E(BOND)=577.301 E(ANGL)=224.856 | | E(DIHE)=2233.536 E(IMPR)=53.388 E(VDW )=1661.289 E(ELEC)=-22863.029 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=24.287 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-18087.516 grad(E)=1.775 E(BOND)=577.493 E(ANGL)=224.825 | | E(DIHE)=2233.464 E(IMPR)=54.253 E(VDW )=1661.493 E(ELEC)=-22866.449 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=24.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18096.053 grad(E)=2.069 E(BOND)=575.390 E(ANGL)=224.448 | | E(DIHE)=2232.885 E(IMPR)=55.598 E(VDW )=1662.225 E(ELEC)=-22874.105 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=24.195 | | E(COUP)=0.000 E(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 =-18096.193 grad(E)=1.825 E(BOND)=575.214 E(ANGL)=224.258 | | E(DIHE)=2232.943 E(IMPR)=55.065 E(VDW )=1662.099 E(ELEC)=-22873.245 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=24.201 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-18091.636 grad(E)=4.854 E(BOND)=575.714 E(ANGL)=224.728 | | E(DIHE)=2232.316 E(IMPR)=64.536 E(VDW )=1663.266 E(ELEC)=-22879.737 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=24.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-18099.627 grad(E)=1.575 E(BOND)=574.638 E(ANGL)=223.998 | | E(DIHE)=2232.685 E(IMPR)=54.915 E(VDW )=1662.476 E(ELEC)=-22875.825 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=24.190 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-18103.305 grad(E)=1.055 E(BOND)=573.779 E(ANGL)=223.264 | | E(DIHE)=2232.469 E(IMPR)=54.470 E(VDW )=1662.844 E(ELEC)=-22877.579 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=24.214 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-18104.185 grad(E)=1.416 E(BOND)=573.727 E(ANGL)=223.055 | | E(DIHE)=2232.311 E(IMPR)=55.032 E(VDW )=1663.176 E(ELEC)=-22878.941 | | E(HARM)=0.000 E(CDIH)=3.220 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-18108.313 grad(E)=1.714 E(BOND)=573.403 E(ANGL)=221.757 | | E(DIHE)=2232.114 E(IMPR)=55.403 E(VDW )=1663.911 E(ELEC)=-22882.379 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=24.346 | | E(COUP)=0.000 E(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 =-18108.372 grad(E)=1.938 E(BOND)=573.450 E(ANGL)=221.642 | | E(DIHE)=2232.090 E(IMPR)=55.783 E(VDW )=1664.022 E(ELEC)=-22882.842 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=24.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18113.500 grad(E)=1.265 E(BOND)=574.208 E(ANGL)=220.689 | | E(DIHE)=2231.927 E(IMPR)=54.922 E(VDW )=1665.103 E(ELEC)=-22887.924 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=24.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18113.772 grad(E)=1.531 E(BOND)=574.719 E(ANGL)=220.609 | | E(DIHE)=2231.888 E(IMPR)=55.335 E(VDW )=1665.453 E(ELEC)=-22889.388 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=24.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18118.151 grad(E)=1.242 E(BOND)=575.470 E(ANGL)=220.148 | | E(DIHE)=2231.735 E(IMPR)=54.954 E(VDW )=1666.471 E(ELEC)=-22894.699 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=24.690 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-18118.578 grad(E)=1.645 E(BOND)=576.121 E(ANGL)=220.184 | | E(DIHE)=2231.684 E(IMPR)=55.579 E(VDW )=1666.945 E(ELEC)=-22896.944 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=24.742 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18122.683 grad(E)=1.694 E(BOND)=578.003 E(ANGL)=219.883 | | E(DIHE)=2231.501 E(IMPR)=55.573 E(VDW )=1668.694 E(ELEC)=-22904.331 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=24.904 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18122.772 grad(E)=1.463 E(BOND)=577.637 E(ANGL)=219.835 | | E(DIHE)=2231.521 E(IMPR)=55.199 E(VDW )=1668.455 E(ELEC)=-22903.395 | | E(HARM)=0.000 E(CDIH)=3.092 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-18127.179 grad(E)=1.012 E(BOND)=577.918 E(ANGL)=218.878 | | E(DIHE)=2231.197 E(IMPR)=54.686 E(VDW )=1669.732 E(ELEC)=-22907.578 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=24.987 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-18127.716 grad(E)=1.328 E(BOND)=578.556 E(ANGL)=218.719 | | E(DIHE)=2231.058 E(IMPR)=55.142 E(VDW )=1670.414 E(ELEC)=-22909.619 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=25.042 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-18131.999 grad(E)=1.257 E(BOND)=578.569 E(ANGL)=217.841 | | E(DIHE)=2231.222 E(IMPR)=54.751 E(VDW )=1671.915 E(ELEC)=-22914.472 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=25.154 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18132.011 grad(E)=1.325 E(BOND)=578.641 E(ANGL)=217.837 | | E(DIHE)=2231.234 E(IMPR)=54.826 E(VDW )=1672.006 E(ELEC)=-22914.739 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=25.160 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-18133.098 grad(E)=2.643 E(BOND)=579.004 E(ANGL)=218.078 | | E(DIHE)=2231.064 E(IMPR)=56.829 E(VDW )=1673.589 E(ELEC)=-22920.006 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=25.209 | | E(COUP)=0.000 E(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 =-18134.460 grad(E)=1.405 E(BOND)=578.561 E(ANGL)=217.785 | | E(DIHE)=2231.129 E(IMPR)=54.681 E(VDW )=1672.878 E(ELEC)=-22917.763 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=25.186 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18137.591 grad(E)=0.964 E(BOND)=578.292 E(ANGL)=218.093 | | E(DIHE)=2230.869 E(IMPR)=53.981 E(VDW )=1673.713 E(ELEC)=-22920.778 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=25.159 | | E(COUP)=0.000 E(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 =-18137.853 grad(E)=1.221 E(BOND)=578.429 E(ANGL)=218.370 | | E(DIHE)=2230.780 E(IMPR)=54.207 E(VDW )=1674.060 E(ELEC)=-22921.934 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=25.151 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18141.124 grad(E)=1.090 E(BOND)=577.558 E(ANGL)=218.096 | | E(DIHE)=2230.715 E(IMPR)=53.935 E(VDW )=1674.929 E(ELEC)=-22924.358 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=25.044 | | E(COUP)=0.000 E(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 =-18141.393 grad(E)=1.431 E(BOND)=577.481 E(ANGL)=218.160 | | E(DIHE)=2230.699 E(IMPR)=54.332 E(VDW )=1675.288 E(ELEC)=-22925.275 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=25.006 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18142.776 grad(E)=2.133 E(BOND)=576.823 E(ANGL)=217.889 | | E(DIHE)=2230.808 E(IMPR)=55.343 E(VDW )=1676.558 E(ELEC)=-22927.865 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=24.828 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-18143.593 grad(E)=1.210 E(BOND)=576.860 E(ANGL)=217.853 | | E(DIHE)=2230.761 E(IMPR)=54.013 E(VDW )=1676.052 E(ELEC)=-22926.889 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=24.893 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-18145.775 grad(E)=0.786 E(BOND)=576.185 E(ANGL)=217.553 | | E(DIHE)=2230.797 E(IMPR)=53.379 E(VDW )=1676.636 E(ELEC)=-22928.045 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=24.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-18146.163 grad(E)=1.031 E(BOND)=576.030 E(ANGL)=217.537 | | E(DIHE)=2230.830 E(IMPR)=53.476 E(VDW )=1677.031 E(ELEC)=-22928.775 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=24.763 | | E(COUP)=0.000 E(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 =-18148.222 grad(E)=0.967 E(BOND)=575.743 E(ANGL)=217.770 | | E(DIHE)=2230.690 E(IMPR)=53.322 E(VDW )=1677.915 E(ELEC)=-22931.305 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=24.683 | | E(COUP)=0.000 E(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 =-18148.245 grad(E)=1.073 E(BOND)=575.758 E(ANGL)=217.828 | | E(DIHE)=2230.675 E(IMPR)=53.433 E(VDW )=1678.022 E(ELEC)=-22931.598 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=24.675 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-18150.319 grad(E)=1.047 E(BOND)=576.028 E(ANGL)=218.380 | | E(DIHE)=2230.661 E(IMPR)=53.291 E(VDW )=1679.275 E(ELEC)=-22935.414 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=24.586 | | E(COUP)=0.000 E(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 =-18150.319 grad(E)=1.043 E(BOND)=576.025 E(ANGL)=218.377 | | E(DIHE)=2230.661 E(IMPR)=53.287 E(VDW )=1679.270 E(ELEC)=-22935.402 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=24.586 | | E(COUP)=0.000 E(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 =-18152.803 grad(E)=0.799 E(BOND)=576.534 E(ANGL)=218.367 | | E(DIHE)=2230.774 E(IMPR)=53.212 E(VDW )=1680.664 E(ELEC)=-22939.633 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=24.487 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-18152.991 grad(E)=1.020 E(BOND)=576.908 E(ANGL)=218.493 | | E(DIHE)=2230.821 E(IMPR)=53.536 E(VDW )=1681.190 E(ELEC)=-22941.159 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=24.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18155.506 grad(E)=1.151 E(BOND)=577.510 E(ANGL)=217.833 | | E(DIHE)=2230.756 E(IMPR)=53.629 E(VDW )=1683.275 E(ELEC)=-22945.709 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=24.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18155.507 grad(E)=1.133 E(BOND)=577.490 E(ANGL)=217.836 | | E(DIHE)=2230.756 E(IMPR)=53.609 E(VDW )=1683.241 E(ELEC)=-22945.640 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=24.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-18156.229 grad(E)=1.869 E(BOND)=578.077 E(ANGL)=217.506 | | E(DIHE)=2230.688 E(IMPR)=54.649 E(VDW )=1685.694 E(ELEC)=-22950.017 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=24.267 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18156.975 grad(E)=0.984 E(BOND)=577.675 E(ANGL)=217.546 | | E(DIHE)=2230.712 E(IMPR)=53.455 E(VDW )=1684.652 E(ELEC)=-22948.197 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=24.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18158.648 grad(E)=0.659 E(BOND)=577.506 E(ANGL)=217.425 | | E(DIHE)=2230.677 E(IMPR)=53.144 E(VDW )=1685.873 E(ELEC)=-22950.402 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=24.293 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18159.237 grad(E)=0.868 E(BOND)=577.761 E(ANGL)=217.542 | | E(DIHE)=2230.651 E(IMPR)=53.223 E(VDW )=1687.183 E(ELEC)=-22952.695 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=24.294 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-18161.007 grad(E)=1.128 E(BOND)=578.133 E(ANGL)=217.613 | | E(DIHE)=2230.680 E(IMPR)=53.205 E(VDW )=1689.197 E(ELEC)=-22956.990 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=24.324 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18161.007 grad(E)=1.131 E(BOND)=578.136 E(ANGL)=217.614 | | E(DIHE)=2230.680 E(IMPR)=53.207 E(VDW )=1689.203 E(ELEC)=-22957.002 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=24.324 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18162.301 grad(E)=1.214 E(BOND)=578.716 E(ANGL)=217.736 | | E(DIHE)=2230.743 E(IMPR)=53.160 E(VDW )=1691.276 E(ELEC)=-22961.239 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=24.371 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-18162.402 grad(E)=0.927 E(BOND)=578.524 E(ANGL)=217.666 | | E(DIHE)=2230.728 E(IMPR)=52.924 E(VDW )=1690.829 E(ELEC)=-22960.344 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=24.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18163.762 grad(E)=0.638 E(BOND)=578.218 E(ANGL)=217.389 | | E(DIHE)=2230.735 E(IMPR)=52.695 E(VDW )=1691.979 E(ELEC)=-22962.133 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=24.405 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18164.112 grad(E)=0.879 E(BOND)=578.163 E(ANGL)=217.292 | | E(DIHE)=2230.763 E(IMPR)=52.895 E(VDW )=1692.950 E(ELEC)=-22963.604 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=24.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18165.628 grad(E)=0.972 E(BOND)=577.319 E(ANGL)=216.895 | | E(DIHE)=2230.626 E(IMPR)=52.904 E(VDW )=1694.944 E(ELEC)=-22965.824 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=24.556 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-18165.629 grad(E)=0.960 E(BOND)=577.325 E(ANGL)=216.897 | | E(DIHE)=2230.628 E(IMPR)=52.893 E(VDW )=1694.918 E(ELEC)=-22965.796 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=24.554 | | E(COUP)=0.000 E(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 =-18167.008 grad(E)=0.917 E(BOND)=576.976 E(ANGL)=216.565 | | E(DIHE)=2230.406 E(IMPR)=52.984 E(VDW )=1697.016 E(ELEC)=-22968.554 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=24.695 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18167.019 grad(E)=0.837 E(BOND)=576.977 E(ANGL)=216.576 | | E(DIHE)=2230.422 E(IMPR)=52.900 E(VDW )=1696.838 E(ELEC)=-22968.325 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=24.683 | | E(COUP)=0.000 E(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 =-18168.349 grad(E)=0.686 E(BOND)=577.110 E(ANGL)=216.281 | | E(DIHE)=2230.414 E(IMPR)=52.681 E(VDW )=1698.387 E(ELEC)=-22970.959 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=24.794 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18168.445 grad(E)=0.879 E(BOND)=577.257 E(ANGL)=216.247 | | E(DIHE)=2230.416 E(IMPR)=52.783 E(VDW )=1698.939 E(ELEC)=-22971.880 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=24.833 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-18169.378 grad(E)=1.131 E(BOND)=577.693 E(ANGL)=216.141 | | E(DIHE)=2230.475 E(IMPR)=52.764 E(VDW )=1701.127 E(ELEC)=-22975.570 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=24.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-18169.504 grad(E)=0.810 E(BOND)=577.519 E(ANGL)=216.125 | | E(DIHE)=2230.458 E(IMPR)=52.520 E(VDW )=1700.557 E(ELEC)=-22974.623 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=24.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18170.778 grad(E)=0.547 E(BOND)=577.403 E(ANGL)=216.056 | | E(DIHE)=2230.321 E(IMPR)=52.264 E(VDW )=1701.928 E(ELEC)=-22976.760 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=25.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-18171.047 grad(E)=0.734 E(BOND)=577.542 E(ANGL)=216.153 | | E(DIHE)=2230.238 E(IMPR)=52.305 E(VDW )=1702.927 E(ELEC)=-22978.285 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=25.103 | | E(COUP)=0.000 E(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 =-18172.563 grad(E)=0.711 E(BOND)=577.709 E(ANGL)=215.782 | | E(DIHE)=2230.039 E(IMPR)=52.397 E(VDW )=1704.806 E(ELEC)=-22981.399 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=25.194 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18172.622 grad(E)=0.863 E(BOND)=577.842 E(ANGL)=215.759 | | E(DIHE)=2229.999 E(IMPR)=52.539 E(VDW )=1705.262 E(ELEC)=-22982.136 | | E(HARM)=0.000 E(CDIH)=2.899 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-18173.088 grad(E)=1.614 E(BOND)=578.827 E(ANGL)=215.250 | | E(DIHE)=2230.023 E(IMPR)=53.548 E(VDW )=1707.874 E(ELEC)=-22986.884 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=25.306 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-18173.544 grad(E)=0.879 E(BOND)=578.327 E(ANGL)=215.393 | | E(DIHE)=2230.010 E(IMPR)=52.664 E(VDW )=1706.784 E(ELEC)=-22984.927 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=25.268 | | E(COUP)=0.000 E(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 =-18174.676 grad(E)=0.589 E(BOND)=578.849 E(ANGL)=215.064 | | E(DIHE)=2230.099 E(IMPR)=52.701 E(VDW )=1708.442 E(ELEC)=-22988.142 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=25.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18174.737 grad(E)=0.716 E(BOND)=579.067 E(ANGL)=215.012 | | E(DIHE)=2230.130 E(IMPR)=52.855 E(VDW )=1708.934 E(ELEC)=-22989.081 | | E(HARM)=0.000 E(CDIH)=3.023 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18175.804 grad(E)=0.555 E(BOND)=579.099 E(ANGL)=215.030 | | E(DIHE)=2230.069 E(IMPR)=52.826 E(VDW )=1710.491 E(ELEC)=-22991.699 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=25.358 | | E(COUP)=0.000 E(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 =-18175.955 grad(E)=0.761 E(BOND)=579.243 E(ANGL)=215.117 | | E(DIHE)=2230.043 E(IMPR)=53.005 E(VDW )=1711.343 E(ELEC)=-22993.108 | | E(HARM)=0.000 E(CDIH)=3.024 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-18176.653 grad(E)=1.226 E(BOND)=579.031 E(ANGL)=215.233 | | E(DIHE)=2229.968 E(IMPR)=53.473 E(VDW )=1713.741 E(ELEC)=-22996.464 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=25.413 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18176.808 grad(E)=0.829 E(BOND)=579.034 E(ANGL)=215.159 | | E(DIHE)=2229.988 E(IMPR)=53.081 E(VDW )=1713.018 E(ELEC)=-22995.463 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=25.402 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18177.958 grad(E)=0.556 E(BOND)=578.796 E(ANGL)=215.156 | | E(DIHE)=2230.001 E(IMPR)=52.779 E(VDW )=1714.674 E(ELEC)=-22997.708 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=25.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-18178.115 grad(E)=0.727 E(BOND)=578.802 E(ANGL)=215.244 | | E(DIHE)=2230.013 E(IMPR)=52.818 E(VDW )=1715.563 E(ELEC)=-22998.892 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=25.409 | | E(COUP)=0.000 E(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 =-18179.282 grad(E)=0.721 E(BOND)=578.789 E(ANGL)=215.067 | | E(DIHE)=2229.996 E(IMPR)=52.863 E(VDW )=1717.587 E(ELEC)=-23001.952 | | E(HARM)=0.000 E(CDIH)=2.985 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18179.314 grad(E)=0.850 E(BOND)=578.834 E(ANGL)=215.065 | | E(DIHE)=2229.995 E(IMPR)=52.976 E(VDW )=1717.988 E(ELEC)=-23002.548 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=25.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18180.374 grad(E)=0.776 E(BOND)=579.140 E(ANGL)=215.057 | | E(DIHE)=2230.023 E(IMPR)=52.885 E(VDW )=1720.568 E(ELEC)=-23006.426 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=25.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-18180.388 grad(E)=0.689 E(BOND)=579.081 E(ANGL)=215.039 | | E(DIHE)=2230.019 E(IMPR)=52.823 E(VDW )=1720.296 E(ELEC)=-23006.022 | | E(HARM)=0.000 E(CDIH)=3.033 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18181.403 grad(E)=0.485 E(BOND)=578.969 E(ANGL)=214.824 | | E(DIHE)=2230.045 E(IMPR)=52.897 E(VDW )=1721.857 E(ELEC)=-23008.272 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=25.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-18181.643 grad(E)=0.676 E(BOND)=579.077 E(ANGL)=214.777 | | E(DIHE)=2230.070 E(IMPR)=53.153 E(VDW )=1723.087 E(ELEC)=-23010.017 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=25.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-18182.222 grad(E)=1.273 E(BOND)=579.155 E(ANGL)=214.343 | | E(DIHE)=2230.059 E(IMPR)=53.732 E(VDW )=1725.599 E(ELEC)=-23013.267 | | E(HARM)=0.000 E(CDIH)=2.915 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-18182.437 grad(E)=0.804 E(BOND)=579.052 E(ANGL)=214.439 | | E(DIHE)=2230.060 E(IMPR)=53.265 E(VDW )=1724.732 E(ELEC)=-23012.156 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=25.263 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18183.255 grad(E)=0.679 E(BOND)=579.136 E(ANGL)=214.199 | | E(DIHE)=2230.033 E(IMPR)=53.208 E(VDW )=1726.355 E(ELEC)=-23014.366 | | E(HARM)=0.000 E(CDIH)=2.957 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18183.256 grad(E)=0.700 E(BOND)=579.144 E(ANGL)=214.195 | | E(DIHE)=2230.032 E(IMPR)=53.222 E(VDW )=1726.409 E(ELEC)=-23014.438 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=25.222 | | E(COUP)=0.000 E(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 =-18184.142 grad(E)=0.499 E(BOND)=579.272 E(ANGL)=214.277 | | E(DIHE)=2230.007 E(IMPR)=53.052 E(VDW )=1727.681 E(ELEC)=-23016.606 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=25.206 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18184.341 grad(E)=0.697 E(BOND)=579.498 E(ANGL)=214.419 | | E(DIHE)=2229.995 E(IMPR)=53.154 E(VDW )=1728.645 E(ELEC)=-23018.226 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=25.196 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18185.125 grad(E)=1.048 E(BOND)=580.067 E(ANGL)=215.067 | | E(DIHE)=2229.982 E(IMPR)=53.236 E(VDW )=1730.948 E(ELEC)=-23022.552 | | E(HARM)=0.000 E(CDIH)=2.896 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18185.187 grad(E)=0.810 E(BOND)=579.900 E(ANGL)=214.899 | | E(DIHE)=2229.983 E(IMPR)=53.074 E(VDW )=1730.452 E(ELEC)=-23021.629 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=25.222 | | E(COUP)=0.000 E(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 =-18186.119 grad(E)=0.579 E(BOND)=580.426 E(ANGL)=215.260 | | E(DIHE)=2229.941 E(IMPR)=52.872 E(VDW )=1732.268 E(ELEC)=-23025.029 | | E(HARM)=0.000 E(CDIH)=2.875 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18186.129 grad(E)=0.638 E(BOND)=580.508 E(ANGL)=215.316 | | E(DIHE)=2229.937 E(IMPR)=52.902 E(VDW )=1732.475 E(ELEC)=-23025.412 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=25.275 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18186.983 grad(E)=0.459 E(BOND)=580.552 E(ANGL)=215.029 | | E(DIHE)=2229.877 E(IMPR)=52.870 E(VDW )=1733.704 E(ELEC)=-23027.254 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=25.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-18187.222 grad(E)=0.654 E(BOND)=580.757 E(ANGL)=214.885 | | E(DIHE)=2229.832 E(IMPR)=53.041 E(VDW )=1734.792 E(ELEC)=-23028.862 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=25.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-18187.890 grad(E)=1.006 E(BOND)=580.780 E(ANGL)=214.387 | | E(DIHE)=2229.925 E(IMPR)=53.308 E(VDW )=1737.143 E(ELEC)=-23031.818 | | E(HARM)=0.000 E(CDIH)=3.001 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-18188.009 grad(E)=0.701 E(BOND)=580.712 E(ANGL)=214.489 | | E(DIHE)=2229.897 E(IMPR)=53.040 E(VDW )=1736.481 E(ELEC)=-23030.995 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=25.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18188.935 grad(E)=0.543 E(BOND)=580.739 E(ANGL)=214.332 | | E(DIHE)=2229.874 E(IMPR)=53.057 E(VDW )=1738.189 E(ELEC)=-23033.464 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=25.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18188.964 grad(E)=0.642 E(BOND)=580.790 E(ANGL)=214.327 | | E(DIHE)=2229.871 E(IMPR)=53.144 E(VDW )=1738.558 E(ELEC)=-23033.988 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=25.436 | | E(COUP)=0.000 E(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 =-18189.913 grad(E)=0.570 E(BOND)=581.106 E(ANGL)=214.391 | | E(DIHE)=2229.782 E(IMPR)=52.962 E(VDW )=1740.288 E(ELEC)=-23036.854 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=25.528 | | E(COUP)=0.000 E(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 =-18189.946 grad(E)=0.683 E(BOND)=581.227 E(ANGL)=214.438 | | E(DIHE)=2229.764 E(IMPR)=53.005 E(VDW )=1740.681 E(ELEC)=-23037.495 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=25.549 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18190.402 grad(E)=1.196 E(BOND)=581.546 E(ANGL)=214.628 | | E(DIHE)=2229.660 E(IMPR)=53.139 E(VDW )=1742.859 E(ELEC)=-23040.840 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=25.652 | | E(COUP)=0.000 E(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 =-18190.585 grad(E)=0.742 E(BOND)=581.380 E(ANGL)=214.526 | | E(DIHE)=2229.695 E(IMPR)=52.854 E(VDW )=1742.094 E(ELEC)=-23039.677 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=25.615 | | E(COUP)=0.000 E(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 =-18191.380 grad(E)=0.484 E(BOND)=581.275 E(ANGL)=214.538 | | E(DIHE)=2229.622 E(IMPR)=52.600 E(VDW )=1743.567 E(ELEC)=-23041.607 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=25.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-18191.431 grad(E)=0.593 E(BOND)=581.293 E(ANGL)=214.576 | | E(DIHE)=2229.601 E(IMPR)=52.628 E(VDW )=1744.049 E(ELEC)=-23042.230 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=25.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18192.151 grad(E)=0.499 E(BOND)=580.943 E(ANGL)=214.460 | | E(DIHE)=2229.584 E(IMPR)=52.559 E(VDW )=1745.298 E(ELEC)=-23043.581 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=25.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-18192.239 grad(E)=0.684 E(BOND)=580.847 E(ANGL)=214.451 | | E(DIHE)=2229.577 E(IMPR)=52.653 E(VDW )=1745.920 E(ELEC)=-23044.244 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=25.672 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18192.678 grad(E)=0.976 E(BOND)=580.925 E(ANGL)=214.471 | | E(DIHE)=2229.595 E(IMPR)=52.804 E(VDW )=1747.771 E(ELEC)=-23046.722 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=25.646 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-18192.794 grad(E)=0.635 E(BOND)=580.861 E(ANGL)=214.441 | | E(DIHE)=2229.588 E(IMPR)=52.576 E(VDW )=1747.187 E(ELEC)=-23045.948 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=25.654 | | E(COUP)=0.000 E(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 =-18193.517 grad(E)=0.424 E(BOND)=581.081 E(ANGL)=214.462 | | E(DIHE)=2229.561 E(IMPR)=52.461 E(VDW )=1748.231 E(ELEC)=-23047.807 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=25.628 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18193.782 grad(E)=0.555 E(BOND)=581.494 E(ANGL)=214.602 | | E(DIHE)=2229.538 E(IMPR)=52.524 E(VDW )=1749.365 E(ELEC)=-23049.795 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=25.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-18194.692 grad(E)=0.490 E(BOND)=581.513 E(ANGL)=214.800 | | E(DIHE)=2229.461 E(IMPR)=52.453 E(VDW )=1751.020 E(ELEC)=-23052.345 | | E(HARM)=0.000 E(CDIH)=2.861 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-18194.732 grad(E)=0.599 E(BOND)=581.588 E(ANGL)=214.893 | | E(DIHE)=2229.443 E(IMPR)=52.505 E(VDW )=1751.450 E(ELEC)=-23052.998 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=25.532 | | 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= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-18195.155 grad(E)=1.043 E(BOND)=581.754 E(ANGL)=214.674 | | E(DIHE)=2229.516 E(IMPR)=52.796 E(VDW )=1753.443 E(ELEC)=-23055.614 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=25.471 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-18195.343 grad(E)=0.636 E(BOND)=581.633 E(ANGL)=214.714 | | E(DIHE)=2229.488 E(IMPR)=52.466 E(VDW )=1752.727 E(ELEC)=-23054.684 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=25.492 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18196.090 grad(E)=0.473 E(BOND)=581.851 E(ANGL)=214.251 | | E(DIHE)=2229.538 E(IMPR)=52.478 E(VDW )=1753.927 E(ELEC)=-23056.421 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=25.465 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-18196.128 grad(E)=0.580 E(BOND)=581.964 E(ANGL)=214.150 | | E(DIHE)=2229.554 E(IMPR)=52.565 E(VDW )=1754.273 E(ELEC)=-23056.913 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=25.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-18196.758 grad(E)=0.695 E(BOND)=582.327 E(ANGL)=213.913 | | E(DIHE)=2229.499 E(IMPR)=52.672 E(VDW )=1755.561 E(ELEC)=-23059.054 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=25.441 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18196.759 grad(E)=0.673 E(BOND)=582.312 E(ANGL)=213.917 | | E(DIHE)=2229.500 E(IMPR)=52.656 E(VDW )=1755.520 E(ELEC)=-23058.987 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=25.441 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18197.303 grad(E)=0.659 E(BOND)=582.619 E(ANGL)=213.988 | | E(DIHE)=2229.470 E(IMPR)=52.624 E(VDW )=1756.768 E(ELEC)=-23061.121 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=25.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18197.314 grad(E)=0.575 E(BOND)=582.568 E(ANGL)=213.970 | | E(DIHE)=2229.474 E(IMPR)=52.580 E(VDW )=1756.619 E(ELEC)=-23060.868 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=25.426 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18197.886 grad(E)=0.418 E(BOND)=582.507 E(ANGL)=214.058 | | E(DIHE)=2229.510 E(IMPR)=52.391 E(VDW )=1757.414 E(ELEC)=-23062.067 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=25.409 | | E(COUP)=0.000 E(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 =-18198.004 grad(E)=0.585 E(BOND)=582.539 E(ANGL)=214.166 | | E(DIHE)=2229.539 E(IMPR)=52.408 E(VDW )=1757.982 E(ELEC)=-23062.911 | | E(HARM)=0.000 E(CDIH)=2.874 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-18198.490 grad(E)=0.863 E(BOND)=582.341 E(ANGL)=214.009 | | E(DIHE)=2229.564 E(IMPR)=52.525 E(VDW )=1759.235 E(ELEC)=-23064.350 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=25.369 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-18198.537 grad(E)=0.652 E(BOND)=582.359 E(ANGL)=214.026 | | E(DIHE)=2229.558 E(IMPR)=52.393 E(VDW )=1758.945 E(ELEC)=-23064.022 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=25.375 | | E(COUP)=0.000 E(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 =-18199.175 grad(E)=0.445 E(BOND)=582.161 E(ANGL)=213.697 | | E(DIHE)=2229.557 E(IMPR)=52.347 E(VDW )=1759.853 E(ELEC)=-23064.965 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=25.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18199.201 grad(E)=0.531 E(BOND)=582.144 E(ANGL)=213.637 | | E(DIHE)=2229.558 E(IMPR)=52.408 E(VDW )=1760.079 E(ELEC)=-23065.196 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=25.358 | | E(COUP)=0.000 E(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 =-18199.836 grad(E)=0.372 E(BOND)=581.881 E(ANGL)=213.437 | | E(DIHE)=2229.587 E(IMPR)=52.403 E(VDW )=1760.778 E(ELEC)=-23066.126 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=25.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-18199.993 grad(E)=0.517 E(BOND)=581.789 E(ANGL)=213.354 | | E(DIHE)=2229.614 E(IMPR)=52.532 E(VDW )=1761.348 E(ELEC)=-23066.870 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(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 =-18200.632 grad(E)=0.651 E(BOND)=581.731 E(ANGL)=213.486 | | E(DIHE)=2229.667 E(IMPR)=52.555 E(VDW )=1762.559 E(ELEC)=-23068.866 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=25.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-18200.647 grad(E)=0.562 E(BOND)=581.712 E(ANGL)=213.452 | | E(DIHE)=2229.659 E(IMPR)=52.502 E(VDW )=1762.399 E(ELEC)=-23068.606 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=25.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-18201.134 grad(E)=0.719 E(BOND)=581.832 E(ANGL)=213.452 | | E(DIHE)=2229.673 E(IMPR)=52.647 E(VDW )=1763.346 E(ELEC)=-23070.298 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=25.335 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18201.168 grad(E)=0.562 E(BOND)=581.778 E(ANGL)=213.435 | | E(DIHE)=2229.669 E(IMPR)=52.537 E(VDW )=1763.152 E(ELEC)=-23069.955 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=25.337 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18201.714 grad(E)=0.519 E(BOND)=581.807 E(ANGL)=213.187 | | E(DIHE)=2229.763 E(IMPR)=52.396 E(VDW )=1763.867 E(ELEC)=-23070.946 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=25.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-18201.715 grad(E)=0.545 E(BOND)=581.814 E(ANGL)=213.178 | | E(DIHE)=2229.768 E(IMPR)=52.404 E(VDW )=1763.903 E(ELEC)=-23070.995 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=25.319 | | E(COUP)=0.000 E(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 =-18202.238 grad(E)=0.589 E(BOND)=581.750 E(ANGL)=212.889 | | E(DIHE)=2229.816 E(IMPR)=52.256 E(VDW )=1764.693 E(ELEC)=-23071.864 | | E(HARM)=0.000 E(CDIH)=2.927 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-18202.238 grad(E)=0.599 E(BOND)=581.751 E(ANGL)=212.885 | | E(DIHE)=2229.817 E(IMPR)=52.258 E(VDW )=1764.707 E(ELEC)=-23071.879 | | E(HARM)=0.000 E(CDIH)=2.928 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18202.732 grad(E)=0.525 E(BOND)=581.901 E(ANGL)=212.736 | | E(DIHE)=2229.732 E(IMPR)=52.303 E(VDW )=1765.489 E(ELEC)=-23073.095 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=25.258 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-18202.734 grad(E)=0.497 E(BOND)=581.887 E(ANGL)=212.741 | | E(DIHE)=2229.736 E(IMPR)=52.284 E(VDW )=1765.448 E(ELEC)=-23073.032 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=25.260 | | E(COUP)=0.000 E(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 =-18203.191 grad(E)=0.415 E(BOND)=582.222 E(ANGL)=212.692 | | E(DIHE)=2229.704 E(IMPR)=52.349 E(VDW )=1765.824 E(ELEC)=-23074.127 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=25.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-18203.252 grad(E)=0.574 E(BOND)=582.445 E(ANGL)=212.696 | | E(DIHE)=2229.689 E(IMPR)=52.473 E(VDW )=1766.023 E(ELEC)=-23074.696 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=25.212 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18203.570 grad(E)=0.734 E(BOND)=583.087 E(ANGL)=212.590 | | E(DIHE)=2229.743 E(IMPR)=52.689 E(VDW )=1766.477 E(ELEC)=-23076.213 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=25.172 | | E(COUP)=0.000 E(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 =-18203.625 grad(E)=0.505 E(BOND)=582.886 E(ANGL)=212.606 | | E(DIHE)=2229.727 E(IMPR)=52.526 E(VDW )=1766.349 E(ELEC)=-23075.793 | | E(HARM)=0.000 E(CDIH)=2.890 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18204.077 grad(E)=0.345 E(BOND)=582.956 E(ANGL)=212.390 | | E(DIHE)=2229.772 E(IMPR)=52.489 E(VDW )=1766.590 E(ELEC)=-23076.348 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=25.177 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-18204.284 grad(E)=0.447 E(BOND)=583.177 E(ANGL)=212.203 | | E(DIHE)=2229.831 E(IMPR)=52.566 E(VDW )=1766.907 E(ELEC)=-23077.055 | | E(HARM)=0.000 E(CDIH)=2.915 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-18204.925 grad(E)=0.372 E(BOND)=582.558 E(ANGL)=211.988 | | E(DIHE)=2229.833 E(IMPR)=52.434 E(VDW )=1767.429 E(ELEC)=-23077.290 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=25.187 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18204.965 grad(E)=0.470 E(BOND)=582.422 E(ANGL)=211.960 | | E(DIHE)=2229.835 E(IMPR)=52.441 E(VDW )=1767.601 E(ELEC)=-23077.363 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=25.193 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18205.100 grad(E)=1.048 E(BOND)=582.356 E(ANGL)=212.054 | | E(DIHE)=2229.920 E(IMPR)=52.771 E(VDW )=1768.142 E(ELEC)=-23078.476 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=25.219 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-18205.343 grad(E)=0.544 E(BOND)=582.333 E(ANGL)=211.977 | | E(DIHE)=2229.880 E(IMPR)=52.420 E(VDW )=1767.897 E(ELEC)=-23077.984 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=25.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18205.790 grad(E)=0.394 E(BOND)=582.445 E(ANGL)=212.004 | | E(DIHE)=2229.913 E(IMPR)=52.428 E(VDW )=1768.144 E(ELEC)=-23078.843 | | E(HARM)=0.000 E(CDIH)=2.893 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18205.806 grad(E)=0.467 E(BOND)=582.493 E(ANGL)=212.025 | | E(DIHE)=2229.922 E(IMPR)=52.475 E(VDW )=1768.202 E(ELEC)=-23079.037 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=25.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18206.243 grad(E)=0.376 E(BOND)=582.380 E(ANGL)=212.002 | | E(DIHE)=2229.858 E(IMPR)=52.542 E(VDW )=1768.444 E(ELEC)=-23079.595 | | E(HARM)=0.000 E(CDIH)=2.870 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-18206.281 grad(E)=0.490 E(BOND)=582.368 E(ANGL)=212.015 | | E(DIHE)=2229.835 E(IMPR)=52.642 E(VDW )=1768.542 E(ELEC)=-23079.814 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=25.266 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18206.699 grad(E)=0.543 E(BOND)=582.020 E(ANGL)=211.927 | | E(DIHE)=2229.767 E(IMPR)=52.778 E(VDW )=1768.871 E(ELEC)=-23080.239 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=25.311 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18206.705 grad(E)=0.481 E(BOND)=582.045 E(ANGL)=211.928 | | E(DIHE)=2229.774 E(IMPR)=52.734 E(VDW )=1768.835 E(ELEC)=-23080.193 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=25.306 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18207.109 grad(E)=0.457 E(BOND)=581.878 E(ANGL)=211.932 | | E(DIHE)=2229.801 E(IMPR)=52.685 E(VDW )=1769.035 E(ELEC)=-23080.636 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=25.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18207.110 grad(E)=0.451 E(BOND)=581.879 E(ANGL)=211.931 | | E(DIHE)=2229.801 E(IMPR)=52.683 E(VDW )=1769.033 E(ELEC)=-23080.631 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=25.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18207.513 grad(E)=0.456 E(BOND)=581.959 E(ANGL)=212.099 | | E(DIHE)=2229.781 E(IMPR)=52.615 E(VDW )=1769.151 E(ELEC)=-23081.308 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=25.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18207.521 grad(E)=0.526 E(BOND)=581.987 E(ANGL)=212.136 | | E(DIHE)=2229.778 E(IMPR)=52.634 E(VDW )=1769.171 E(ELEC)=-23081.419 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=25.365 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18207.802 grad(E)=0.611 E(BOND)=582.213 E(ANGL)=212.425 | | E(DIHE)=2229.753 E(IMPR)=52.651 E(VDW )=1769.295 E(ELEC)=-23082.333 | | E(HARM)=0.000 E(CDIH)=2.807 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18207.834 grad(E)=0.446 E(BOND)=582.143 E(ANGL)=212.345 | | E(DIHE)=2229.758 E(IMPR)=52.578 E(VDW )=1769.264 E(ELEC)=-23082.114 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=25.380 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18208.171 grad(E)=0.313 E(BOND)=582.162 E(ANGL)=212.368 | | E(DIHE)=2229.759 E(IMPR)=52.540 E(VDW )=1769.340 E(ELEC)=-23082.547 | | E(HARM)=0.000 E(CDIH)=2.820 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-18208.287 grad(E)=0.437 E(BOND)=582.253 E(ANGL)=212.439 | | E(DIHE)=2229.762 E(IMPR)=52.597 E(VDW )=1769.422 E(ELEC)=-23082.985 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=25.395 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-18208.543 grad(E)=0.715 E(BOND)=582.392 E(ANGL)=212.124 | | E(DIHE)=2229.729 E(IMPR)=52.886 E(VDW )=1769.525 E(ELEC)=-23083.439 | | E(HARM)=0.000 E(CDIH)=2.856 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-18208.594 grad(E)=0.492 E(BOND)=582.329 E(ANGL)=212.200 | | E(DIHE)=2229.737 E(IMPR)=52.719 E(VDW )=1769.493 E(ELEC)=-23083.308 | | E(HARM)=0.000 E(CDIH)=2.848 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18208.948 grad(E)=0.363 E(BOND)=582.438 E(ANGL)=211.930 | | E(DIHE)=2229.723 E(IMPR)=52.771 E(VDW )=1769.548 E(ELEC)=-23083.578 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=25.371 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18208.957 grad(E)=0.420 E(BOND)=582.472 E(ANGL)=211.890 | | E(DIHE)=2229.720 E(IMPR)=52.811 E(VDW )=1769.559 E(ELEC)=-23083.626 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=25.369 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18209.336 grad(E)=0.297 E(BOND)=582.452 E(ANGL)=211.829 | | E(DIHE)=2229.753 E(IMPR)=52.782 E(VDW )=1769.579 E(ELEC)=-23083.913 | | E(HARM)=0.000 E(CDIH)=2.828 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= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-18209.431 grad(E)=0.414 E(BOND)=582.505 E(ANGL)=211.822 | | E(DIHE)=2229.782 E(IMPR)=52.849 E(VDW )=1769.601 E(ELEC)=-23084.142 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=25.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-18209.806 grad(E)=0.536 E(BOND)=582.473 E(ANGL)=212.035 | | E(DIHE)=2230.018 E(IMPR)=52.561 E(VDW )=1769.649 E(ELEC)=-23084.678 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=25.313 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18209.820 grad(E)=0.446 E(BOND)=582.457 E(ANGL)=211.988 | | E(DIHE)=2229.979 E(IMPR)=52.570 E(VDW )=1769.640 E(ELEC)=-23084.593 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=25.317 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-18210.104 grad(E)=0.526 E(BOND)=582.442 E(ANGL)=212.110 | | E(DIHE)=2230.062 E(IMPR)=52.485 E(VDW )=1769.637 E(ELEC)=-23084.976 | | E(HARM)=0.000 E(CDIH)=2.866 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-18210.126 grad(E)=0.403 E(BOND)=582.428 E(ANGL)=212.074 | | E(DIHE)=2230.044 E(IMPR)=52.451 E(VDW )=1769.637 E(ELEC)=-23084.895 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=25.280 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18210.469 grad(E)=0.285 E(BOND)=582.346 E(ANGL)=212.002 | | E(DIHE)=2230.073 E(IMPR)=52.312 E(VDW )=1769.587 E(ELEC)=-23084.899 | | E(HARM)=0.000 E(CDIH)=2.879 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18210.520 grad(E)=0.383 E(BOND)=582.346 E(ANGL)=211.991 | | E(DIHE)=2230.092 E(IMPR)=52.293 E(VDW )=1769.562 E(ELEC)=-23084.900 | | E(HARM)=0.000 E(CDIH)=2.895 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18210.814 grad(E)=0.554 E(BOND)=582.084 E(ANGL)=211.918 | | E(DIHE)=2230.073 E(IMPR)=52.439 E(VDW )=1769.475 E(ELEC)=-23084.830 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=25.140 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-18210.822 grad(E)=0.471 E(BOND)=582.109 E(ANGL)=211.921 | | E(DIHE)=2230.076 E(IMPR)=52.389 E(VDW )=1769.487 E(ELEC)=-23084.841 | | E(HARM)=0.000 E(CDIH)=2.889 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18211.118 grad(E)=0.393 E(BOND)=581.982 E(ANGL)=211.926 | | E(DIHE)=2230.057 E(IMPR)=52.464 E(VDW )=1769.411 E(ELEC)=-23084.955 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=25.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18211.118 grad(E)=0.385 E(BOND)=581.984 E(ANGL)=211.925 | | E(DIHE)=2230.057 E(IMPR)=52.459 E(VDW )=1769.413 E(ELEC)=-23084.953 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=25.115 | | E(COUP)=0.000 E(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 =-18211.415 grad(E)=0.273 E(BOND)=581.973 E(ANGL)=211.928 | | E(DIHE)=2230.034 E(IMPR)=52.456 E(VDW )=1769.332 E(ELEC)=-23085.135 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=25.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-18211.523 grad(E)=0.382 E(BOND)=582.035 E(ANGL)=211.977 | | E(DIHE)=2230.013 E(IMPR)=52.530 E(VDW )=1769.250 E(ELEC)=-23085.329 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=25.101 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 538 ========== set-i-atoms 47 GLU HB2 set-j-atoms 48 ASN HN R= 4.061 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.271 E(NOE)= 3.672 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.325 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.215 E(NOE)= 2.311 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 2 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 2 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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= 2.782 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 29 ========== set-i-atoms 97 THR HN set-j-atoms 97 THR HB R= 3.444 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.114 E(NOE)= 0.652 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 2.985 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.125 E(NOE)= 0.777 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.074 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.124 E(NOE)= 0.768 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.081 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.191 E(NOE)= 1.821 ========== spectrum 1 restraint 241 ========== set-i-atoms 36 GLU HA set-j-atoms 39 ILE HD11 39 ILE HD12 39 ILE HD13 R= 4.103 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 504 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.430 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.130 E(NOE)= 0.846 ========== spectrum 1 restraint 525 ========== set-i-atoms 77 PRO HA set-j-atoms 78 VAL HN R= 3.425 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.155 E(NOE)= 1.199 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.513 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.123 E(NOE)= 0.754 ========== spectrum 1 restraint 538 ========== set-i-atoms 47 GLU HB2 set-j-atoms 48 ASN HN R= 4.061 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.271 E(NOE)= 3.672 ========== spectrum 1 restraint 545 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 3.986 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.156 E(NOE)= 1.221 ========== spectrum 1 restraint 581 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.583 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.325 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.215 E(NOE)= 2.311 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.382 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.112 E(NOE)= 0.622 ========== 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)= 1.122 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 $RMS_NOE set to 0.210868E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.625 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.624629 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 91 N | 91 CA ) 1.399 1.458 -0.059 0.866 250.000 ( 90 C | 91 N ) 1.271 1.329 -0.058 0.833 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190993E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 N | 6 CA | 6 C ) 104.449 111.140 -6.690 3.409 250.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.132 120.002 -5.869 0.525 50.000 ( 34 HN | 34 N | 34 CA ) 114.012 119.237 -5.225 0.416 50.000 ( 34 CB | 34 CG | 34 HG ) 102.008 109.249 -7.241 0.799 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.563 108.128 5.435 0.450 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.632 120.002 -5.370 0.439 50.000 ( 47 CA | 47 CB | 47 HB2 ) 100.328 109.283 -8.955 1.221 50.000 ( 48 HN | 48 N | 48 CA ) 124.815 119.237 5.579 0.474 50.000 ( 47 C | 48 N | 48 CA ) 127.183 121.654 5.529 2.328 250.000 ( 47 C | 48 N | 48 HN ) 107.999 119.249 -11.250 1.927 50.000 ( 75 HH11| 75 NH1 | 75 HH12) 113.152 120.002 -6.849 0.715 50.000 ( 79 CB | 79 OG | 79 HG ) 103.349 109.497 -6.148 0.576 50.000 ( 81 HN | 81 N | 81 CA ) 111.488 119.237 -7.748 0.914 50.000 ( 82 HN | 82 N | 82 CA ) 114.007 119.237 -5.230 0.417 50.000 ( 91 CA | 91 CB | 91 HB ) 102.984 108.278 -5.293 0.427 50.000 ( 97 CA | 97 CB | 97 HB ) 102.643 108.278 -5.635 0.484 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.077 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07694 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 166.825 180.000 13.175 5.287 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 173.808 180.000 6.192 1.168 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) 174.168 180.000 5.832 1.036 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -174.963 180.000 -5.037 0.773 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 174.550 180.000 5.450 0.905 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.562 180.000 6.438 1.263 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.498 180.000 -7.502 1.714 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 172.097 180.000 7.903 1.902 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -172.801 180.000 -7.199 1.579 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -172.403 180.000 -7.597 1.758 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.956 180.000 -5.044 0.775 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.809 180.000 5.191 0.821 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.823 180.000 -5.177 0.816 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -173.438 180.000 -6.562 1.312 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 174.310 180.000 5.690 0.986 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.328 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.32759 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 4829 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4829 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 157564 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3476.755 grad(E)=3.258 E(BOND)=54.168 E(ANGL)=170.120 | | E(DIHE)=446.003 E(IMPR)=52.530 E(VDW )=-401.099 E(ELEC)=-3826.477 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=25.101 | | 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 | ------------------------------------------------------------------------------- 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 4829 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_18.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= 4829 current= 0 HEAP: maximum use= 2473967 current use= 822672 X-PLOR: total CPU time= 1014.5000 s X-PLOR: entry time at 08:11:46 12-Jan-04 X-PLOR: exit time at 08:28:43 12-Jan-04