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 08:11:41 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_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.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_17.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 755.817 COOR>REMARK E-NOE_restraints: 15.5923 COOR>REMARK E-CDIH_restraints: 1.35537 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.661968E-02 COOR>REMARK RMS-CDIH_restraints: 0.427029 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 11 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 08:19:45 created by user: COOR>ATOM 1 HA GLU 1 2.512 -0.981 -1.363 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.154 0.272 -2.438 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.918000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.789000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.793000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.714000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.973000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -45.097000 X-PLOR>evaluate ($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= 1637(MAXA= 36000) NBOND= 1632(MAXB= 36000) NTHETA= 2942(MAXT= 36000) NGRP= 120(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= 2285(MAXA= 36000) NBOND= 2064(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 336(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= 1781(MAXA= 36000) NBOND= 1728(MAXB= 36000) NTHETA= 2990(MAXT= 36000) NGRP= 168(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= 2429(MAXA= 36000) NBOND= 2160(MAXB= 36000) NTHETA= 3206(MAXT= 36000) NGRP= 384(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= 1790(MAXA= 36000) NBOND= 1734(MAXB= 36000) NTHETA= 2993(MAXT= 36000) NGRP= 171(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= 2438(MAXA= 36000) NBOND= 2166(MAXB= 36000) NTHETA= 3209(MAXT= 36000) NGRP= 387(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= 1790(MAXA= 36000) NBOND= 1734(MAXB= 36000) NTHETA= 2993(MAXT= 36000) NGRP= 171(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= 2438(MAXA= 36000) NBOND= 2166(MAXB= 36000) NTHETA= 3209(MAXT= 36000) NGRP= 387(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= 1952(MAXA= 36000) NBOND= 1842(MAXB= 36000) NTHETA= 3047(MAXT= 36000) NGRP= 225(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= 2600(MAXA= 36000) NBOND= 2274(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 441(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= 2168(MAXA= 36000) NBOND= 1986(MAXB= 36000) NTHETA= 3119(MAXT= 36000) NGRP= 297(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= 2816(MAXA= 36000) NBOND= 2418(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 513(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= 2207(MAXA= 36000) NBOND= 2012(MAXB= 36000) NTHETA= 3132(MAXT= 36000) NGRP= 310(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= 2855(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2207(MAXA= 36000) NBOND= 2012(MAXB= 36000) NTHETA= 3132(MAXT= 36000) NGRP= 310(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= 2855(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) 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= 2237(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 320(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= 2885(MAXA= 36000) NBOND= 2464(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 536(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= 2237(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 320(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= 2885(MAXA= 36000) NBOND= 2464(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 536(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= 2237(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 320(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= 2885(MAXA= 36000) NBOND= 2464(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 536(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= 2333(MAXA= 36000) NBOND= 2096(MAXB= 36000) NTHETA= 3174(MAXT= 36000) NGRP= 352(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= 2981(MAXA= 36000) NBOND= 2528(MAXB= 36000) NTHETA= 3390(MAXT= 36000) NGRP= 568(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= 2546(MAXA= 36000) NBOND= 2238(MAXB= 36000) NTHETA= 3245(MAXT= 36000) NGRP= 423(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= 3194(MAXA= 36000) NBOND= 2670(MAXB= 36000) NTHETA= 3461(MAXT= 36000) NGRP= 639(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= 2789(MAXA= 36000) NBOND= 2400(MAXB= 36000) NTHETA= 3326(MAXT= 36000) NGRP= 504(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= 3437(MAXA= 36000) NBOND= 2832(MAXB= 36000) NTHETA= 3542(MAXT= 36000) NGRP= 720(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= 3023(MAXA= 36000) NBOND= 2556(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 582(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= 3671(MAXA= 36000) NBOND= 2988(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 798(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3794(MAXA= 36000) NBOND= 3070(MAXB= 36000) NTHETA= 3661(MAXT= 36000) NGRP= 839(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= 3377(MAXA= 36000) NBOND= 2792(MAXB= 36000) NTHETA= 3522(MAXT= 36000) NGRP= 700(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= 4025(MAXA= 36000) NBOND= 3224(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 916(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4088(MAXA= 36000) NBOND= 3266(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 937(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= 3449(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 724(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= 4097(MAXA= 36000) NBOND= 3272(MAXB= 36000) NTHETA= 3762(MAXT= 36000) NGRP= 940(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= 3551(MAXA= 36000) NBOND= 2908(MAXB= 36000) NTHETA= 3580(MAXT= 36000) NGRP= 758(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= 4199(MAXA= 36000) NBOND= 3340(MAXB= 36000) NTHETA= 3796(MAXT= 36000) NGRP= 974(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= 3599(MAXA= 36000) NBOND= 2940(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 774(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= 4247(MAXA= 36000) NBOND= 3372(MAXB= 36000) NTHETA= 3812(MAXT= 36000) NGRP= 990(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= 3599(MAXA= 36000) NBOND= 2940(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 774(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= 4247(MAXA= 36000) NBOND= 3372(MAXB= 36000) NTHETA= 3812(MAXT= 36000) NGRP= 990(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= 3635(MAXA= 36000) NBOND= 2964(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 786(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= 4283(MAXA= 36000) NBOND= 3396(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 1002(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= 3818(MAXA= 36000) NBOND= 3086(MAXB= 36000) NTHETA= 3669(MAXT= 36000) NGRP= 847(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= 4466(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 1063(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= 4004(MAXA= 36000) NBOND= 3210(MAXB= 36000) NTHETA= 3731(MAXT= 36000) NGRP= 909(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= 4652(MAXA= 36000) NBOND= 3642(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 1125(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= 4034(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 919(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= 4682(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 1135(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= 4298(MAXA= 36000) NBOND= 3406(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 1007(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= 4946(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1223(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= 4553(MAXA= 36000) NBOND= 3576(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 1092(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= 5201(MAXA= 36000) NBOND= 4008(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1308(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= 4613(MAXA= 36000) NBOND= 3616(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 1112(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= 5261(MAXA= 36000) NBOND= 4048(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 1328(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= 4613(MAXA= 36000) NBOND= 3616(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 1112(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= 5261(MAXA= 36000) NBOND= 4048(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 1328(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= 4694(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1139(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= 5342(MAXA= 36000) NBOND= 4102(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1355(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4715(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5363(MAXA= 36000) NBOND= 4116(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4715(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5363(MAXA= 36000) NBOND= 4116(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4715(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5363(MAXA= 36000) NBOND= 4116(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4748(MAXA= 36000) NBOND= 3706(MAXB= 36000) NTHETA= 3979(MAXT= 36000) NGRP= 1157(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= 5396(MAXA= 36000) NBOND= 4138(MAXB= 36000) NTHETA= 4195(MAXT= 36000) NGRP= 1373(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= 4769(MAXA= 36000) NBOND= 3720(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 1164(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= 5417(MAXA= 36000) NBOND= 4152(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 1380(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= 4769(MAXA= 36000) NBOND= 3720(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 1164(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= 5417(MAXA= 36000) NBOND= 4152(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 1380(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= 4769(MAXA= 36000) NBOND= 3720(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 1164(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= 5417(MAXA= 36000) NBOND= 4152(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 1380(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= 4853(MAXA= 36000) NBOND= 3776(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1192(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= 5501(MAXA= 36000) NBOND= 4208(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 1408(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4970(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1231(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= 5618(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1447(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= 4973(MAXA= 36000) NBOND= 3856(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1232(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= 5621(MAXA= 36000) NBOND= 4288(MAXB= 36000) NTHETA= 4270(MAXT= 36000) NGRP= 1448(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= 4973(MAXA= 36000) NBOND= 3856(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1232(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= 4973(MAXA= 36000) NBOND= 3856(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1232(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 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 3 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN: 2 atoms have been selected out of 4973 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 4973 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4973 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 4973 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4973 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4973 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4973 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3387 atoms have been selected out of 4973 SELRPN: 3387 atoms have been selected out of 4973 SELRPN: 3387 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4973 SELRPN: 1586 atoms have been selected out of 4973 SELRPN: 1586 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10161 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12382 exclusions, 4145 interactions(1-4) and 8237 GB exclusions NBONDS: found 480247 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9350.811 grad(E)=15.044 E(BOND)=166.760 E(ANGL)=258.386 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=938.716 E(ELEC)=-11470.761 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9439.162 grad(E)=13.844 E(BOND)=171.410 E(ANGL)=265.252 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=931.193 E(ELEC)=-11563.107 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9566.345 grad(E)=13.371 E(BOND)=254.655 E(ANGL)=385.548 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=907.446 E(ELEC)=-11870.083 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9724.915 grad(E)=12.441 E(BOND)=371.975 E(ANGL)=313.117 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=889.701 E(ELEC)=-12055.798 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9796.500 grad(E)=12.733 E(BOND)=599.334 E(ANGL)=267.016 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=869.890 E(ELEC)=-12288.830 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10027.289 grad(E)=12.403 E(BOND)=641.741 E(ANGL)=269.328 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=879.095 E(ELEC)=-12573.542 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10175.626 grad(E)=13.990 E(BOND)=952.735 E(ANGL)=290.426 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=910.579 E(ELEC)=-13085.456 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10537.714 grad(E)=16.368 E(BOND)=815.353 E(ANGL)=356.835 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=982.116 E(ELEC)=-13448.106 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10539.110 grad(E)=15.912 E(BOND)=815.107 E(ANGL)=340.947 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=975.968 E(ELEC)=-13427.221 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10915.911 grad(E)=14.595 E(BOND)=795.604 E(ANGL)=338.157 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1053.723 E(ELEC)=-13859.484 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10917.616 grad(E)=14.288 E(BOND)=788.665 E(ANGL)=324.002 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1046.925 E(ELEC)=-13833.298 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11083.945 grad(E)=13.093 E(BOND)=536.825 E(ANGL)=307.751 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1035.146 E(ELEC)=-13719.757 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11089.527 grad(E)=12.556 E(BOND)=564.206 E(ANGL)=290.966 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1036.429 E(ELEC)=-13737.217 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11168.634 grad(E)=12.041 E(BOND)=468.406 E(ANGL)=271.134 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1033.267 E(ELEC)=-13697.531 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11186.721 grad(E)=12.364 E(BOND)=417.469 E(ANGL)=275.770 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1031.397 E(ELEC)=-13667.446 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11245.604 grad(E)=12.696 E(BOND)=352.881 E(ANGL)=359.612 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1018.719 E(ELEC)=-13732.905 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11248.831 grad(E)=12.331 E(BOND)=362.520 E(ANGL)=332.611 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1020.715 E(ELEC)=-13720.767 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11341.065 grad(E)=12.183 E(BOND)=321.442 E(ANGL)=326.991 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1012.594 E(ELEC)=-13758.181 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 480404 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-11419.289 grad(E)=12.979 E(BOND)=328.861 E(ANGL)=324.848 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1005.974 E(ELEC)=-13835.060 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11594.004 grad(E)=13.510 E(BOND)=481.298 E(ANGL)=302.527 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=972.830 E(ELEC)=-14106.749 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11594.104 grad(E)=13.572 E(BOND)=486.860 E(ANGL)=304.002 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=972.352 E(ELEC)=-14113.407 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11701.313 grad(E)=12.764 E(BOND)=738.672 E(ANGL)=294.247 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=936.207 E(ELEC)=-14426.528 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-11719.949 grad(E)=12.095 E(BOND)=645.550 E(ANGL)=273.415 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=944.569 E(ELEC)=-14339.572 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-11764.178 grad(E)=11.902 E(BOND)=593.078 E(ANGL)=273.281 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=940.720 E(ELEC)=-14327.346 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11792.888 grad(E)=12.195 E(BOND)=540.648 E(ANGL)=282.366 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=934.954 E(ELEC)=-14306.945 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11850.926 grad(E)=12.914 E(BOND)=453.626 E(ANGL)=314.433 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=942.227 E(ELEC)=-14317.301 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11854.172 grad(E)=12.495 E(BOND)=465.740 E(ANGL)=299.087 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=940.323 E(ELEC)=-14315.412 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11936.258 grad(E)=12.246 E(BOND)=436.383 E(ANGL)=301.777 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=961.501 E(ELEC)=-14392.009 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-11948.218 grad(E)=12.478 E(BOND)=441.830 E(ANGL)=312.312 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=977.965 E(ELEC)=-14436.414 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11949.734 grad(E)=14.128 E(BOND)=417.319 E(ANGL)=335.078 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=988.169 E(ELEC)=-14446.388 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-11995.546 grad(E)=12.060 E(BOND)=422.339 E(ANGL)=284.732 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=982.726 E(ELEC)=-14441.432 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12039.993 grad(E)=11.897 E(BOND)=431.826 E(ANGL)=280.923 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=987.656 E(ELEC)=-14496.487 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-12115.951 grad(E)=12.603 E(BOND)=547.727 E(ANGL)=304.679 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1016.290 E(ELEC)=-14740.737 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 480813 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-12205.049 grad(E)=12.892 E(BOND)=692.261 E(ANGL)=308.740 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1086.047 E(ELEC)=-15048.186 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-12211.529 grad(E)=12.498 E(BOND)=648.124 E(ANGL)=296.382 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1067.564 E(ELEC)=-14979.689 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-12322.247 grad(E)=12.394 E(BOND)=546.016 E(ANGL)=281.618 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1116.929 E(ELEC)=-15022.900 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12322.607 grad(E)=12.489 E(BOND)=543.093 E(ANGL)=283.452 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1120.291 E(ELEC)=-15025.532 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-12388.928 grad(E)=12.343 E(BOND)=419.531 E(ANGL)=305.213 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1125.219 E(ELEC)=-14994.980 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-12399.341 grad(E)=12.000 E(BOND)=435.170 E(ANGL)=289.016 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1123.513 E(ELEC)=-15003.129 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12433.878 grad(E)=12.040 E(BOND)=427.984 E(ANGL)=302.680 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1118.178 E(ELEC)=-15038.809 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- 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 4973 X-PLOR> vector do (refx=x) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refy=y) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refz=z) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1908 atoms have been selected out of 4973 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4973 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4973 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4973 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4973 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4973 SELRPN: 0 atoms have been selected out of 4973 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14919 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12382 exclusions, 4145 interactions(1-4) and 8237 GB exclusions NBONDS: found 480906 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 =-12433.878 grad(E)=12.040 E(BOND)=427.984 E(ANGL)=302.680 | | E(DIHE)=735.326 E(IMPR)=3.815 E(VDW )=1118.178 E(ELEC)=-15038.809 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=15.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12446.803 grad(E)=11.751 E(BOND)=419.990 E(ANGL)=300.691 | | E(DIHE)=735.288 E(IMPR)=2.831 E(VDW )=1116.510 E(ELEC)=-15038.986 | | E(HARM)=0.001 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=15.549 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12476.920 grad(E)=10.933 E(BOND)=400.100 E(ANGL)=295.522 | | E(DIHE)=735.185 E(IMPR)=2.934 E(VDW )=1112.109 E(ELEC)=-15039.457 | | E(HARM)=0.007 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=15.436 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12667.607 grad(E)=5.897 E(BOND)=316.624 E(ANGL)=245.606 | | E(DIHE)=733.885 E(IMPR)=4.868 E(VDW )=1061.257 E(ELEC)=-15045.292 | | E(HARM)=0.694 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=14.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12761.132 grad(E)=4.485 E(BOND)=298.773 E(ANGL)=227.103 | | E(DIHE)=733.091 E(IMPR)=6.581 E(VDW )=1026.527 E(ELEC)=-15067.538 | | E(HARM)=1.118 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=12.613 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12848.331 grad(E)=6.940 E(BOND)=349.644 E(ANGL)=203.687 | | E(DIHE)=731.373 E(IMPR)=12.421 E(VDW )=958.103 E(ELEC)=-15117.444 | | E(HARM)=3.373 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=9.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12975.708 grad(E)=6.787 E(BOND)=395.796 E(ANGL)=169.331 | | E(DIHE)=728.790 E(IMPR)=73.335 E(VDW )=873.971 E(ELEC)=-15235.763 | | E(HARM)=10.186 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=5.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-12977.180 grad(E)=5.862 E(BOND)=374.766 E(ANGL)=167.615 | | E(DIHE)=729.138 E(IMPR)=68.647 E(VDW )=884.282 E(ELEC)=-15219.002 | | E(HARM)=8.878 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=6.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-13089.605 grad(E)=5.253 E(BOND)=365.708 E(ANGL)=165.106 | | E(DIHE)=727.166 E(IMPR)=67.645 E(VDW )=837.090 E(ELEC)=-15276.203 | | E(HARM)=15.020 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=4.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-13091.692 grad(E)=5.725 E(BOND)=376.318 E(ANGL)=166.480 | | E(DIHE)=726.872 E(IMPR)=67.771 E(VDW )=830.584 E(ELEC)=-15285.099 | | E(HARM)=16.214 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=4.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-13182.987 grad(E)=5.714 E(BOND)=359.810 E(ANGL)=160.489 | | E(DIHE)=724.321 E(IMPR)=63.885 E(VDW )=783.320 E(ELEC)=-15307.374 | | E(HARM)=24.705 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-13186.521 grad(E)=4.685 E(BOND)=348.528 E(ANGL)=158.308 | | E(DIHE)=724.727 E(IMPR)=64.229 E(VDW )=790.380 E(ELEC)=-15303.815 | | E(HARM)=23.127 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-13281.051 grad(E)=3.109 E(BOND)=322.054 E(ANGL)=168.697 | | E(DIHE)=723.238 E(IMPR)=60.919 E(VDW )=760.220 E(ELEC)=-15356.491 | | E(HARM)=33.350 E(CDIH)=3.688 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13305.513 grad(E)=4.445 E(BOND)=332.386 E(ANGL)=189.953 | | E(DIHE)=722.079 E(IMPR)=60.417 E(VDW )=739.301 E(ELEC)=-15400.423 | | E(HARM)=44.071 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-13354.409 grad(E)=6.328 E(BOND)=345.588 E(ANGL)=213.677 | | E(DIHE)=720.299 E(IMPR)=67.407 E(VDW )=704.808 E(ELEC)=-15480.939 | | E(HARM)=70.234 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-13373.446 grad(E)=3.909 E(BOND)=314.579 E(ANGL)=199.651 | | E(DIHE)=720.894 E(IMPR)=64.390 E(VDW )=715.271 E(ELEC)=-15453.246 | | E(HARM)=60.258 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=2.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-13433.824 grad(E)=3.251 E(BOND)=305.619 E(ANGL)=192.681 | | E(DIHE)=720.148 E(IMPR)=63.478 E(VDW )=699.975 E(ELEC)=-15491.441 | | E(HARM)=72.443 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=2.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-13434.816 grad(E)=3.687 E(BOND)=310.286 E(ANGL)=192.827 | | E(DIHE)=720.044 E(IMPR)=63.460 E(VDW )=697.966 E(ELEC)=-15496.960 | | E(HARM)=74.386 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=2.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-13492.569 grad(E)=3.174 E(BOND)=318.234 E(ANGL)=188.618 | | E(DIHE)=719.327 E(IMPR)=66.155 E(VDW )=690.397 E(ELEC)=-15567.832 | | E(HARM)=88.863 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=2.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-13492.767 grad(E)=3.363 E(BOND)=321.120 E(ANGL)=189.081 | | E(DIHE)=719.286 E(IMPR)=66.358 E(VDW )=690.011 E(ELEC)=-15572.216 | | E(HARM)=89.848 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=2.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13547.940 grad(E)=2.914 E(BOND)=328.442 E(ANGL)=176.697 | | E(DIHE)=718.913 E(IMPR)=64.948 E(VDW )=685.902 E(ELEC)=-15630.499 | | E(HARM)=102.658 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=3.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-13549.009 grad(E)=3.355 E(BOND)=335.076 E(ANGL)=176.451 | | E(DIHE)=718.857 E(IMPR)=64.811 E(VDW )=685.413 E(ELEC)=-15639.820 | | E(HARM)=104.926 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=3.353 | | 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= 23 ------ stepsize= 0.0007 ----------------------- | Etotal =-13601.863 grad(E)=3.614 E(BOND)=343.222 E(ANGL)=175.795 | | E(DIHE)=717.829 E(IMPR)=65.127 E(VDW )=685.224 E(ELEC)=-15719.422 | | E(HARM)=123.670 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(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 =-13601.993 grad(E)=3.442 E(BOND)=340.975 E(ANGL)=175.284 | | E(DIHE)=717.876 E(IMPR)=65.086 E(VDW )=685.165 E(ELEC)=-15715.668 | | E(HARM)=122.702 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=4.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13652.089 grad(E)=3.461 E(BOND)=346.253 E(ANGL)=175.205 | | E(DIHE)=716.737 E(IMPR)=67.086 E(VDW )=688.244 E(ELEC)=-15796.292 | | E(HARM)=144.095 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=5.267 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-13652.234 grad(E)=3.286 E(BOND)=344.048 E(ANGL)=174.676 | | E(DIHE)=716.793 E(IMPR)=66.966 E(VDW )=688.017 E(ELEC)=-15792.184 | | E(HARM)=142.914 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=5.212 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13696.921 grad(E)=3.283 E(BOND)=342.486 E(ANGL)=173.836 | | E(DIHE)=715.368 E(IMPR)=66.692 E(VDW )=685.740 E(ELEC)=-15853.431 | | E(HARM)=165.647 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=5.371 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13696.922 grad(E)=3.265 E(BOND)=342.308 E(ANGL)=173.793 | | E(DIHE)=715.376 E(IMPR)=66.690 E(VDW )=685.746 E(ELEC)=-15853.080 | | E(HARM)=165.508 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=5.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13735.823 grad(E)=3.190 E(BOND)=337.550 E(ANGL)=188.483 | | E(DIHE)=713.170 E(IMPR)=69.478 E(VDW )=682.564 E(ELEC)=-15928.181 | | E(HARM)=194.325 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13735.867 grad(E)=3.106 E(BOND)=336.767 E(ANGL)=187.757 | | E(DIHE)=713.241 E(IMPR)=69.374 E(VDW )=682.618 E(ELEC)=-15925.716 | | E(HARM)=193.323 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13774.057 grad(E)=2.924 E(BOND)=324.274 E(ANGL)=193.288 | | E(DIHE)=712.024 E(IMPR)=69.929 E(VDW )=682.240 E(ELEC)=-15975.992 | | E(HARM)=213.702 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=4.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13774.060 grad(E)=2.896 E(BOND)=324.109 E(ANGL)=193.176 | | E(DIHE)=712.035 E(IMPR)=69.921 E(VDW )=682.237 E(ELEC)=-15975.512 | | E(HARM)=213.498 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=4.687 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13812.325 grad(E)=2.413 E(BOND)=317.264 E(ANGL)=199.926 | | E(DIHE)=711.107 E(IMPR)=70.234 E(VDW )=681.861 E(ELEC)=-16031.322 | | E(HARM)=232.936 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=4.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13813.192 grad(E)=2.797 E(BOND)=320.132 E(ANGL)=202.348 | | E(DIHE)=710.947 E(IMPR)=70.363 E(VDW )=681.939 E(ELEC)=-16041.094 | | E(HARM)=236.543 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=4.552 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13849.439 grad(E)=2.853 E(BOND)=327.266 E(ANGL)=210.157 | | E(DIHE)=709.430 E(IMPR)=69.370 E(VDW )=684.203 E(ELEC)=-16112.035 | | E(HARM)=256.378 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=4.661 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13849.440 grad(E)=2.833 E(BOND)=327.034 E(ANGL)=210.049 | | E(DIHE)=709.441 E(IMPR)=69.374 E(VDW )=684.181 E(ELEC)=-16111.535 | | E(HARM)=256.230 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=4.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13886.755 grad(E)=2.936 E(BOND)=338.140 E(ANGL)=210.948 | | E(DIHE)=708.161 E(IMPR)=67.230 E(VDW )=687.986 E(ELEC)=-16181.237 | | E(HARM)=275.775 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=5.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13886.793 grad(E)=3.031 E(BOND)=339.360 E(ANGL)=211.215 | | E(DIHE)=708.120 E(IMPR)=67.167 E(VDW )=688.144 E(ELEC)=-16183.534 | | E(HARM)=276.464 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=5.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13928.292 grad(E)=2.708 E(BOND)=346.502 E(ANGL)=208.687 | | E(DIHE)=707.480 E(IMPR)=64.432 E(VDW )=695.373 E(ELEC)=-16249.664 | | E(HARM)=292.092 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13928.734 grad(E)=3.000 E(BOND)=350.409 E(ANGL)=209.255 | | E(DIHE)=707.410 E(IMPR)=64.156 E(VDW )=696.331 E(ELEC)=-16257.276 | | E(HARM)=294.053 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=5.686 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14919 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14222.787 grad(E)=3.031 E(BOND)=350.409 E(ANGL)=209.255 | | E(DIHE)=707.410 E(IMPR)=64.156 E(VDW )=696.331 E(ELEC)=-16257.276 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=5.686 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14231.505 grad(E)=2.311 E(BOND)=343.421 E(ANGL)=208.276 | | E(DIHE)=707.311 E(IMPR)=64.275 E(VDW )=696.453 E(ELEC)=-16258.036 | | E(HARM)=0.005 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=5.646 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-14242.284 grad(E)=2.003 E(BOND)=336.009 E(ANGL)=206.893 | | E(DIHE)=707.024 E(IMPR)=64.636 E(VDW )=696.835 E(ELEC)=-16260.236 | | E(HARM)=0.076 E(CDIH)=0.945 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-14255.192 grad(E)=1.425 E(BOND)=327.672 E(ANGL)=201.714 | | E(DIHE)=706.937 E(IMPR)=65.047 E(VDW )=697.863 E(ELEC)=-16260.847 | | E(HARM)=0.155 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=5.399 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-14259.826 grad(E)=2.025 E(BOND)=326.021 E(ANGL)=197.742 | | E(DIHE)=706.848 E(IMPR)=65.536 E(VDW )=699.000 E(ELEC)=-16261.506 | | E(HARM)=0.323 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=5.271 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-14278.503 grad(E)=2.064 E(BOND)=318.385 E(ANGL)=189.692 | | E(DIHE)=706.724 E(IMPR)=66.347 E(VDW )=702.207 E(ELEC)=-16269.013 | | E(HARM)=0.960 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=5.080 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14278.580 grad(E)=2.200 E(BOND)=318.704 E(ANGL)=189.433 | | E(DIHE)=706.716 E(IMPR)=66.422 E(VDW )=702.439 E(ELEC)=-16269.530 | | E(HARM)=1.022 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=5.072 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-14302.398 grad(E)=1.805 E(BOND)=316.322 E(ANGL)=189.427 | | E(DIHE)=705.718 E(IMPR)=67.197 E(VDW )=706.395 E(ELEC)=-16296.008 | | E(HARM)=2.253 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=4.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14304.240 grad(E)=2.330 E(BOND)=319.941 E(ANGL)=191.242 | | E(DIHE)=705.355 E(IMPR)=67.632 E(VDW )=707.952 E(ELEC)=-16305.724 | | E(HARM)=2.879 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(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 =-14331.537 grad(E)=2.364 E(BOND)=326.454 E(ANGL)=194.046 | | E(DIHE)=704.147 E(IMPR)=69.687 E(VDW )=714.656 E(ELEC)=-16353.051 | | E(HARM)=5.959 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14331.656 grad(E)=2.525 E(BOND)=328.208 E(ANGL)=194.611 | | E(DIHE)=704.063 E(IMPR)=69.864 E(VDW )=715.166 E(ELEC)=-16356.405 | | E(HARM)=6.233 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=4.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-14358.891 grad(E)=2.530 E(BOND)=339.224 E(ANGL)=198.644 | | E(DIHE)=702.798 E(IMPR)=72.699 E(VDW )=724.892 E(ELEC)=-16414.871 | | E(HARM)=11.265 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=5.059 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14358.891 grad(E)=2.521 E(BOND)=339.102 E(ANGL)=198.608 | | E(DIHE)=702.803 E(IMPR)=72.687 E(VDW )=724.852 E(ELEC)=-16414.640 | | E(HARM)=11.241 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-14386.448 grad(E)=2.653 E(BOND)=350.367 E(ANGL)=203.884 | | E(DIHE)=701.356 E(IMPR)=74.017 E(VDW )=736.887 E(ELEC)=-16477.183 | | E(HARM)=18.119 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=5.041 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14386.456 grad(E)=2.697 E(BOND)=350.901 E(ANGL)=204.043 | | E(DIHE)=701.332 E(IMPR)=74.042 E(VDW )=737.098 E(ELEC)=-16478.231 | | E(HARM)=18.252 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=5.041 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-14421.626 grad(E)=2.224 E(BOND)=353.021 E(ANGL)=206.842 | | E(DIHE)=699.779 E(IMPR)=74.721 E(VDW )=749.042 E(ELEC)=-16538.379 | | E(HARM)=27.215 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=4.686 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14424.547 grad(E)=2.887 E(BOND)=361.310 E(ANGL)=209.972 | | E(DIHE)=699.186 E(IMPR)=75.060 E(VDW )=754.002 E(ELEC)=-16561.683 | | E(HARM)=31.278 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=4.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-14461.751 grad(E)=2.816 E(BOND)=358.597 E(ANGL)=214.980 | | E(DIHE)=697.592 E(IMPR)=76.044 E(VDW )=773.608 E(ELEC)=-16637.340 | | E(HARM)=48.367 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=4.251 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14461.777 grad(E)=2.744 E(BOND)=357.970 E(ANGL)=214.656 | | E(DIHE)=697.633 E(IMPR)=76.007 E(VDW )=773.067 E(ELEC)=-16635.359 | | E(HARM)=47.865 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=4.256 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-14494.595 grad(E)=2.816 E(BOND)=348.734 E(ANGL)=218.987 | | E(DIHE)=695.865 E(IMPR)=76.676 E(VDW )=790.057 E(ELEC)=-16696.429 | | E(HARM)=65.795 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=4.225 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14494.604 grad(E)=2.770 E(BOND)=348.480 E(ANGL)=218.817 | | E(DIHE)=695.894 E(IMPR)=76.660 E(VDW )=789.756 E(ELEC)=-16695.400 | | E(HARM)=65.466 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=4.224 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14524.483 grad(E)=2.698 E(BOND)=340.266 E(ANGL)=221.974 | | E(DIHE)=694.427 E(IMPR)=76.934 E(VDW )=807.316 E(ELEC)=-16756.672 | | E(HARM)=85.648 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=4.362 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-14524.746 grad(E)=2.468 E(BOND)=338.830 E(ANGL)=221.282 | | E(DIHE)=694.550 E(IMPR)=76.881 E(VDW )=805.747 E(ELEC)=-16751.390 | | E(HARM)=83.787 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=4.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-14552.086 grad(E)=2.404 E(BOND)=336.210 E(ANGL)=215.871 | | E(DIHE)=693.615 E(IMPR)=76.526 E(VDW )=819.169 E(ELEC)=-16798.423 | | E(HARM)=99.141 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=4.546 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-14552.704 grad(E)=2.777 E(BOND)=338.978 E(ANGL)=215.546 | | E(DIHE)=693.456 E(IMPR)=76.502 E(VDW )=821.600 E(ELEC)=-16806.709 | | E(HARM)=102.014 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=4.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-14588.851 grad(E)=2.171 E(BOND)=338.308 E(ANGL)=211.296 | | E(DIHE)=691.958 E(IMPR)=76.336 E(VDW )=834.469 E(ELEC)=-16869.116 | | E(HARM)=121.781 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=4.790 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-14592.083 grad(E)=2.817 E(BOND)=345.679 E(ANGL)=211.946 | | E(DIHE)=691.371 E(IMPR)=76.457 E(VDW )=840.030 E(ELEC)=-16894.501 | | E(HARM)=130.468 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=4.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-14618.749 grad(E)=3.256 E(BOND)=364.004 E(ANGL)=212.677 | | E(DIHE)=689.290 E(IMPR)=76.128 E(VDW )=857.284 E(ELEC)=-16988.258 | | E(HARM)=161.450 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-14621.795 grad(E)=2.384 E(BOND)=352.739 E(ANGL)=210.818 | | E(DIHE)=689.786 E(IMPR)=76.077 E(VDW )=852.848 E(ELEC)=-16965.352 | | E(HARM)=153.479 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=4.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14644.232 grad(E)=2.154 E(BOND)=361.571 E(ANGL)=209.560 | | E(DIHE)=688.762 E(IMPR)=75.367 E(VDW )=860.547 E(ELEC)=-17016.926 | | E(HARM)=169.835 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=5.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14644.286 grad(E)=2.262 E(BOND)=362.894 E(ANGL)=209.650 | | E(DIHE)=688.710 E(IMPR)=75.339 E(VDW )=860.968 E(ELEC)=-17019.606 | | E(HARM)=170.719 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=5.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14668.642 grad(E)=1.993 E(BOND)=366.210 E(ANGL)=208.043 | | E(DIHE)=687.351 E(IMPR)=73.947 E(VDW )=866.971 E(ELEC)=-17064.796 | | E(HARM)=186.519 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14669.572 grad(E)=2.409 E(BOND)=370.574 E(ANGL)=208.523 | | E(DIHE)=687.031 E(IMPR)=73.677 E(VDW )=868.510 E(ELEC)=-17075.592 | | E(HARM)=190.474 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14695.590 grad(E)=2.276 E(BOND)=362.973 E(ANGL)=209.994 | | E(DIHE)=685.087 E(IMPR)=72.235 E(VDW )=877.816 E(ELEC)=-17121.996 | | E(HARM)=210.936 E(CDIH)=1.629 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14695.611 grad(E)=2.342 E(BOND)=363.268 E(ANGL)=210.190 | | E(DIHE)=685.030 E(IMPR)=72.205 E(VDW )=878.113 E(ELEC)=-17123.380 | | E(HARM)=211.577 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=5.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14714.483 grad(E)=2.512 E(BOND)=354.238 E(ANGL)=212.800 | | E(DIHE)=683.066 E(IMPR)=71.409 E(VDW )=889.058 E(ELEC)=-17164.855 | | E(HARM)=232.113 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14715.620 grad(E)=1.987 E(BOND)=352.470 E(ANGL)=211.478 | | E(DIHE)=683.440 E(IMPR)=71.499 E(VDW )=886.830 E(ELEC)=-17156.849 | | E(HARM)=227.995 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=6.059 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14732.801 grad(E)=1.673 E(BOND)=348.026 E(ANGL)=212.915 | | E(DIHE)=681.950 E(IMPR)=71.656 E(VDW )=890.035 E(ELEC)=-17184.230 | | E(HARM)=239.317 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=6.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14733.521 grad(E)=2.027 E(BOND)=349.677 E(ANGL)=213.767 | | E(DIHE)=681.581 E(IMPR)=71.727 E(VDW )=890.927 E(ELEC)=-17191.123 | | E(HARM)=242.273 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=6.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14752.811 grad(E)=1.984 E(BOND)=354.528 E(ANGL)=215.547 | | E(DIHE)=679.674 E(IMPR)=72.793 E(VDW )=891.883 E(ELEC)=-17230.574 | | E(HARM)=255.608 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4973 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4973 atoms have been selected out of 4973 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4973 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23038 5.31314 -22.20249 velocity [A/ps] : 0.00954 -0.02183 -0.00427 ang. mom. [amu A/ps] : 62374.31044 55765.95128 62813.61904 kin. ener. [Kcal/mol] : 0.17407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23038 5.31314 -22.20249 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)=-13565.918 E(kin)=1442.501 temperature=97.312 | | Etotal =-15008.419 grad(E)=2.052 E(BOND)=354.528 E(ANGL)=215.547 | | E(DIHE)=679.674 E(IMPR)=72.793 E(VDW )=891.883 E(ELEC)=-17230.574 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12194.639 E(kin)=1318.397 temperature=88.940 | | Etotal =-13513.036 grad(E)=15.974 E(BOND)=808.760 E(ANGL)=541.759 | | E(DIHE)=672.894 E(IMPR)=84.288 E(VDW )=854.988 E(ELEC)=-16982.473 | | E(HARM)=493.752 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=9.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12701.970 E(kin)=1261.600 temperature=85.108 | | Etotal =-13963.569 grad(E)=13.221 E(BOND)=638.134 E(ANGL)=443.581 | | E(DIHE)=676.318 E(IMPR)=80.101 E(VDW )=917.537 E(ELEC)=-17104.130 | | E(HARM)=373.249 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=8.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=434.194 E(kin)=152.232 temperature=10.270 | | Etotal =350.393 grad(E)=2.327 E(BOND)=81.949 E(ANGL)=72.531 | | E(DIHE)=2.025 E(IMPR)=2.504 E(VDW )=32.296 E(ELEC)=98.492 | | E(HARM)=171.562 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=0.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12373.310 E(kin)=1513.314 temperature=102.089 | | Etotal =-13886.624 grad(E)=15.076 E(BOND)=631.544 E(ANGL)=518.987 | | E(DIHE)=676.394 E(IMPR)=94.187 E(VDW )=986.736 E(ELEC)=-17272.360 | | E(HARM)=465.473 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=7.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12258.533 E(kin)=1518.596 temperature=102.445 | | Etotal =-13777.128 grad(E)=14.426 E(BOND)=676.439 E(ANGL)=489.324 | | E(DIHE)=671.864 E(IMPR)=92.185 E(VDW )=909.183 E(ELEC)=-17141.142 | | E(HARM)=513.204 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=8.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.412 E(kin)=101.146 temperature=6.823 | | Etotal =117.313 grad(E)=1.493 E(BOND)=71.391 E(ANGL)=53.065 | | E(DIHE)=2.401 E(IMPR)=4.100 E(VDW )=44.694 E(ELEC)=110.463 | | E(HARM)=28.320 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=0.392 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12480.251 E(kin)=1390.098 temperature=93.777 | | Etotal =-13870.349 grad(E)=13.823 E(BOND)=657.287 E(ANGL)=466.452 | | E(DIHE)=674.091 E(IMPR)=86.143 E(VDW )=913.360 E(ELEC)=-17122.636 | | E(HARM)=443.227 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=8.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=381.033 E(kin)=182.248 temperature=12.295 | | Etotal =277.415 grad(E)=2.046 E(BOND)=79.202 E(ANGL)=67.539 | | E(DIHE)=3.145 E(IMPR)=6.931 E(VDW )=39.214 E(ELEC)=106.272 | | E(HARM)=141.473 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=0.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12333.829 E(kin)=1551.416 temperature=104.660 | | Etotal =-13885.245 grad(E)=13.330 E(BOND)=628.479 E(ANGL)=451.805 | | E(DIHE)=684.059 E(IMPR)=86.512 E(VDW )=877.023 E(ELEC)=-17087.833 | | E(HARM)=460.301 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=11.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12359.455 E(kin)=1477.182 temperature=99.652 | | Etotal =-13836.637 grad(E)=14.117 E(BOND)=660.578 E(ANGL)=492.197 | | E(DIHE)=678.383 E(IMPR)=88.378 E(VDW )=919.326 E(ELEC)=-17146.256 | | E(HARM)=458.659 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=8.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.675 E(kin)=86.033 temperature=5.804 | | Etotal =83.591 grad(E)=1.294 E(BOND)=66.832 E(ANGL)=38.011 | | E(DIHE)=3.485 E(IMPR)=2.708 E(VDW )=31.925 E(ELEC)=43.335 | | E(HARM)=8.539 E(CDIH)=0.719 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12439.986 E(kin)=1419.126 temperature=95.735 | | Etotal =-13859.112 grad(E)=13.921 E(BOND)=658.384 E(ANGL)=475.034 | | E(DIHE)=675.521 E(IMPR)=86.888 E(VDW )=915.348 E(ELEC)=-17130.509 | | E(HARM)=448.371 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=8.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=316.465 E(kin)=162.158 temperature=10.939 | | Etotal =232.137 grad(E)=1.835 E(BOND)=75.321 E(ANGL)=60.579 | | E(DIHE)=3.839 E(IMPR)=5.965 E(VDW )=37.052 E(ELEC)=90.990 | | E(HARM)=115.846 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=1.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12388.211 E(kin)=1411.689 temperature=95.233 | | Etotal =-13799.900 grad(E)=14.700 E(BOND)=680.120 E(ANGL)=492.608 | | E(DIHE)=688.922 E(IMPR)=87.462 E(VDW )=923.358 E(ELEC)=-17143.465 | | E(HARM)=458.475 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=9.677 | | 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)=-12374.438 E(kin)=1489.866 temperature=100.507 | | Etotal =-13864.304 grad(E)=14.121 E(BOND)=648.937 E(ANGL)=476.101 | | E(DIHE)=689.676 E(IMPR)=86.969 E(VDW )=891.780 E(ELEC)=-17122.995 | | E(HARM)=452.201 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=9.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.153 E(kin)=62.530 temperature=4.218 | | Etotal =57.984 grad(E)=0.746 E(BOND)=51.816 E(ANGL)=24.185 | | E(DIHE)=2.553 E(IMPR)=0.747 E(VDW )=24.414 E(ELEC)=32.495 | | E(HARM)=3.623 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=1.022 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12423.599 E(kin)=1436.811 temperature=96.928 | | Etotal =-13860.410 grad(E)=13.971 E(BOND)=656.022 E(ANGL)=475.300 | | E(DIHE)=679.060 E(IMPR)=86.909 E(VDW )=909.456 E(ELEC)=-17128.631 | | E(HARM)=449.328 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=8.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=275.623 E(kin)=147.096 temperature=9.923 | | Etotal =203.129 grad(E)=1.635 E(BOND)=70.306 E(ANGL)=53.841 | | E(DIHE)=7.089 E(IMPR)=5.180 E(VDW )=35.816 E(ELEC)=80.523 | | E(HARM)=100.356 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=1.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.22849 5.31127 -22.20509 velocity [A/ps] : 0.01257 0.02985 -0.01548 ang. mom. [amu A/ps] : -23341.60475 72459.52291 -39718.33929 kin. ener. [Kcal/mol] : 0.38289 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: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4973 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.22849 5.31127 -22.20509 velocity [A/ps] : 0.03000 0.02678 0.01638 ang. mom. [amu A/ps] :-107610.83081 54544.45778 134695.16349 kin. ener. [Kcal/mol] : 0.56035 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.22849 5.31127 -22.20509 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)=-11273.255 E(kin)=2985.121 temperature=201.378 | | Etotal =-14258.375 grad(E)=14.418 E(BOND)=680.120 E(ANGL)=492.608 | | E(DIHE)=688.922 E(IMPR)=87.462 E(VDW )=923.358 E(ELEC)=-17143.465 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=9.677 | | 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 483289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9356.227 E(kin)=2772.712 temperature=187.049 | | Etotal =-12128.939 grad(E)=23.598 E(BOND)=1318.871 E(ANGL)=862.585 | | E(DIHE)=686.582 E(IMPR)=97.021 E(VDW )=849.137 E(ELEC)=-16838.698 | | E(HARM)=875.681 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=15.251 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10096.372 E(kin)=2651.588 temperature=178.878 | | Etotal =-12747.960 grad(E)=21.380 E(BOND)=1083.845 E(ANGL)=771.043 | | E(DIHE)=687.495 E(IMPR)=93.525 E(VDW )=933.696 E(ELEC)=-17018.244 | | E(HARM)=683.027 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=12.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=626.202 E(kin)=194.162 temperature=13.098 | | Etotal =522.401 grad(E)=1.978 E(BOND)=114.517 E(ANGL)=89.634 | | E(DIHE)=1.308 E(IMPR)=2.208 E(VDW )=57.582 E(ELEC)=127.960 | | E(HARM)=299.168 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=2.815 | | 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 483938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9418.568 E(kin)=2958.672 temperature=199.594 | | Etotal =-12377.240 grad(E)=23.676 E(BOND)=1126.115 E(ANGL)=928.518 | | E(DIHE)=685.388 E(IMPR)=94.919 E(VDW )=1011.749 E(ELEC)=-17058.425 | | E(HARM)=811.459 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=13.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9361.650 E(kin)=2981.482 temperature=201.133 | | Etotal =-12343.132 grad(E)=22.864 E(BOND)=1180.233 E(ANGL)=854.400 | | E(DIHE)=686.506 E(IMPR)=98.539 E(VDW )=918.155 E(ELEC)=-16942.472 | | E(HARM)=845.187 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=11.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.930 E(kin)=109.644 temperature=7.397 | | Etotal =112.464 grad(E)=1.175 E(BOND)=79.324 E(ANGL)=59.778 | | E(DIHE)=2.508 E(IMPR)=2.801 E(VDW )=48.563 E(ELEC)=75.313 | | E(HARM)=17.996 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9729.011 E(kin)=2816.535 temperature=190.005 | | Etotal =-12545.546 grad(E)=22.122 E(BOND)=1132.039 E(ANGL)=812.722 | | E(DIHE)=687.001 E(IMPR)=96.032 E(VDW )=925.926 E(ELEC)=-16980.358 | | E(HARM)=764.107 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=12.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=575.813 E(kin)=228.184 temperature=15.393 | | Etotal =428.657 grad(E)=1.788 E(BOND)=109.662 E(ANGL)=86.838 | | E(DIHE)=2.061 E(IMPR)=3.556 E(VDW )=53.827 E(ELEC)=111.617 | | E(HARM)=226.907 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=2.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9403.693 E(kin)=2967.243 temperature=200.172 | | Etotal =-12370.936 grad(E)=22.549 E(BOND)=1133.561 E(ANGL)=830.317 | | E(DIHE)=691.017 E(IMPR)=92.575 E(VDW )=877.266 E(ELEC)=-16817.249 | | E(HARM)=802.441 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=16.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9414.216 E(kin)=2961.744 temperature=199.801 | | Etotal =-12375.960 grad(E)=22.730 E(BOND)=1165.340 E(ANGL)=844.682 | | E(DIHE)=687.694 E(IMPR)=94.412 E(VDW )=954.813 E(ELEC)=-16932.270 | | E(HARM)=790.215 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=13.303 | | 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)=13.287 E(kin)=88.247 temperature=5.953 | | Etotal =86.131 grad(E)=0.941 E(BOND)=70.457 E(ANGL)=46.295 | | E(DIHE)=1.873 E(IMPR)=1.824 E(VDW )=56.465 E(ELEC)=72.733 | | E(HARM)=12.213 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=2.990 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9624.079 E(kin)=2864.938 temperature=193.271 | | Etotal =-12489.017 grad(E)=22.325 E(BOND)=1143.139 E(ANGL)=823.375 | | E(DIHE)=687.232 E(IMPR)=95.492 E(VDW )=935.555 E(ELEC)=-16964.328 | | E(HARM)=772.810 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=12.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=493.073 E(kin)=204.923 temperature=13.824 | | Etotal =362.439 grad(E)=1.584 E(BOND)=99.591 E(ANGL)=77.257 | | E(DIHE)=2.027 E(IMPR)=3.181 E(VDW )=56.390 E(ELEC)=102.873 | | E(HARM)=185.811 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=2.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9488.906 E(kin)=3060.500 temperature=206.463 | | Etotal =-12549.406 grad(E)=21.822 E(BOND)=1128.404 E(ANGL)=776.931 | | E(DIHE)=696.460 E(IMPR)=95.643 E(VDW )=941.689 E(ELEC)=-16921.890 | | E(HARM)=712.178 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=12.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9417.463 E(kin)=2981.712 temperature=201.148 | | Etotal =-12399.174 grad(E)=22.719 E(BOND)=1165.014 E(ANGL)=838.201 | | E(DIHE)=694.790 E(IMPR)=95.088 E(VDW )=925.713 E(ELEC)=-16935.090 | | E(HARM)=799.940 E(CDIH)=5.251 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.488 E(kin)=69.084 temperature=4.660 | | Etotal =77.185 grad(E)=0.687 E(BOND)=60.801 E(ANGL)=36.915 | | E(DIHE)=1.672 E(IMPR)=0.966 E(VDW )=27.765 E(ELEC)=57.145 | | E(HARM)=35.588 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=2.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9572.425 E(kin)=2894.131 temperature=195.240 | | Etotal =-12466.556 grad(E)=22.423 E(BOND)=1148.608 E(ANGL)=827.081 | | E(DIHE)=689.121 E(IMPR)=95.391 E(VDW )=933.094 E(ELEC)=-16957.019 | | E(HARM)=779.592 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=12.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=436.471 E(kin)=187.737 temperature=12.665 | | Etotal =318.629 grad(E)=1.424 E(BOND)=91.939 E(ANGL)=69.702 | | E(DIHE)=3.807 E(IMPR)=2.803 E(VDW )=50.948 E(ELEC)=94.413 | | E(HARM)=162.323 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=2.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.22353 5.31588 -22.19989 velocity [A/ps] : -0.04056 0.01872 -0.00250 ang. mom. [amu A/ps] :-110490.55127 -68964.16278-225770.56599 kin. ener. [Kcal/mol] : 0.59491 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: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4973 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.22353 5.31588 -22.19989 velocity [A/ps] : -0.04659 0.01934 -0.01736 ang. mom. [amu A/ps] : 74394.64203 -35953.18056-160192.36474 kin. ener. [Kcal/mol] : 0.84575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.22353 5.31588 -22.19989 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)=-8766.212 E(kin)=4495.371 temperature=303.261 | | Etotal =-13261.583 grad(E)=21.438 E(BOND)=1128.404 E(ANGL)=776.931 | | E(DIHE)=696.460 E(IMPR)=95.643 E(VDW )=941.689 E(ELEC)=-16921.890 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=12.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6265.693 E(kin)=4247.746 temperature=286.556 | | Etotal =-10513.438 grad(E)=29.279 E(BOND)=1787.176 E(ANGL)=1232.382 | | E(DIHE)=689.596 E(IMPR)=101.463 E(VDW )=795.983 E(ELEC)=-16403.474 | | E(HARM)=1262.186 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=18.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7316.783 E(kin)=4035.323 temperature=272.226 | | Etotal =-11352.106 grad(E)=27.035 E(BOND)=1534.791 E(ANGL)=1099.806 | | E(DIHE)=691.858 E(IMPR)=96.104 E(VDW )=937.028 E(ELEC)=-16716.630 | | E(HARM)=982.424 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=16.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=824.421 E(kin)=205.631 temperature=13.872 | | Etotal =722.042 grad(E)=1.694 E(BOND)=122.469 E(ANGL)=105.648 | | E(DIHE)=3.104 E(IMPR)=4.431 E(VDW )=95.272 E(ELEC)=221.838 | | E(HARM)=425.306 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=4.332 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6388.519 E(kin)=4456.132 temperature=300.614 | | Etotal =-10844.652 grad(E)=29.143 E(BOND)=1668.827 E(ANGL)=1268.388 | | E(DIHE)=682.423 E(IMPR)=106.936 E(VDW )=1083.009 E(ELEC)=-16839.092 | | E(HARM)=1163.661 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=12.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6299.997 E(kin)=4473.580 temperature=301.791 | | Etotal =-10773.577 grad(E)=28.693 E(BOND)=1680.506 E(ANGL)=1202.060 | | E(DIHE)=685.177 E(IMPR)=100.499 E(VDW )=923.757 E(ELEC)=-16551.749 | | E(HARM)=1160.055 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=18.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.457 E(kin)=92.442 temperature=6.236 | | Etotal =110.740 grad(E)=0.885 E(BOND)=77.842 E(ANGL)=58.834 | | E(DIHE)=2.292 E(IMPR)=5.561 E(VDW )=91.034 E(ELEC)=149.990 | | E(HARM)=22.781 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6808.390 E(kin)=4254.451 temperature=287.008 | | Etotal =-11062.841 grad(E)=27.864 E(BOND)=1607.649 E(ANGL)=1150.933 | | E(DIHE)=688.517 E(IMPR)=98.302 E(VDW )=930.392 E(ELEC)=-16634.189 | | E(HARM)=1071.240 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=17.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=774.601 E(kin)=270.983 temperature=18.281 | | Etotal =592.012 grad(E)=1.586 E(BOND)=125.846 E(ANGL)=99.627 | | E(DIHE)=4.313 E(IMPR)=5.487 E(VDW )=93.413 E(ELEC)=206.521 | | E(HARM)=313.991 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6401.832 E(kin)=4409.585 temperature=297.474 | | Etotal =-10811.417 grad(E)=28.402 E(BOND)=1640.868 E(ANGL)=1237.564 | | E(DIHE)=696.692 E(IMPR)=93.011 E(VDW )=893.950 E(ELEC)=-16572.392 | | E(HARM)=1169.081 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=21.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6421.639 E(kin)=4446.874 temperature=299.989 | | Etotal =-10868.513 grad(E)=28.452 E(BOND)=1656.522 E(ANGL)=1215.165 | | E(DIHE)=685.728 E(IMPR)=97.582 E(VDW )=944.706 E(ELEC)=-16625.574 | | E(HARM)=1132.867 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=17.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.697 E(kin)=71.992 temperature=4.857 | | Etotal =70.905 grad(E)=0.621 E(BOND)=59.982 E(ANGL)=44.833 | | E(DIHE)=6.563 E(IMPR)=3.319 E(VDW )=61.790 E(ELEC)=70.315 | | E(HARM)=32.054 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6679.473 E(kin)=4318.592 temperature=291.335 | | Etotal =-10998.065 grad(E)=28.060 E(BOND)=1623.940 E(ANGL)=1172.343 | | E(DIHE)=687.588 E(IMPR)=98.062 E(VDW )=935.164 E(ELEC)=-16631.317 | | E(HARM)=1091.782 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=17.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=658.254 E(kin)=242.715 temperature=16.374 | | Etotal =493.680 grad(E)=1.372 E(BOND)=110.852 E(ANGL)=90.575 | | E(DIHE)=5.337 E(IMPR)=4.884 E(VDW )=84.472 E(ELEC)=173.489 | | E(HARM)=258.676 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=3.899 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6504.562 E(kin)=4601.201 temperature=310.400 | | Etotal =-11105.763 grad(E)=27.114 E(BOND)=1571.863 E(ANGL)=1130.192 | | E(DIHE)=704.691 E(IMPR)=99.422 E(VDW )=1000.444 E(ELEC)=-16680.852 | | E(HARM)=1045.056 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=12.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6439.498 E(kin)=4468.197 temperature=301.428 | | Etotal =-10907.696 grad(E)=28.401 E(BOND)=1650.583 E(ANGL)=1193.081 | | E(DIHE)=701.770 E(IMPR)=97.457 E(VDW )=950.503 E(ELEC)=-16645.941 | | E(HARM)=1119.890 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=17.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.263 E(kin)=58.126 temperature=3.921 | | Etotal =71.150 grad(E)=0.536 E(BOND)=63.429 E(ANGL)=39.399 | | E(DIHE)=2.081 E(IMPR)=6.102 E(VDW )=46.149 E(ELEC)=56.735 | | E(HARM)=44.797 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=5.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6619.479 E(kin)=4355.993 temperature=293.858 | | Etotal =-10975.473 grad(E)=28.145 E(BOND)=1630.601 E(ANGL)=1177.528 | | E(DIHE)=691.133 E(IMPR)=97.911 E(VDW )=938.998 E(ELEC)=-16634.973 | | E(HARM)=1098.809 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=17.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=579.741 E(kin)=221.865 temperature=14.967 | | Etotal =430.798 grad(E)=1.227 E(BOND)=101.760 E(ANGL)=81.373 | | E(DIHE)=7.756 E(IMPR)=5.222 E(VDW )=76.995 E(ELEC)=153.032 | | E(HARM)=225.466 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=4.255 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.22343 5.30946 -22.19708 velocity [A/ps] : -0.00075 -0.00283 -0.00666 ang. mom. [amu A/ps] : 87965.27533-205981.15763-256397.72541 kin. ener. [Kcal/mol] : 0.01571 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: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4973 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.22343 5.30946 -22.19708 velocity [A/ps] : 0.04148 0.01609 0.01606 ang. mom. [amu A/ps] : -59385.70635 29689.09848 110703.06258 kin. ener. [Kcal/mol] : 0.66487 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.22343 5.30946 -22.19708 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)=-6245.640 E(kin)=5905.180 temperature=398.367 | | Etotal =-12150.819 grad(E)=26.639 E(BOND)=1571.863 E(ANGL)=1130.192 | | E(DIHE)=704.691 E(IMPR)=99.422 E(VDW )=1000.444 E(ELEC)=-16680.852 | | E(HARM)=0.000 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=12.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3262.897 E(kin)=5766.114 temperature=388.986 | | Etotal =-9029.011 grad(E)=33.426 E(BOND)=2203.220 E(ANGL)=1608.295 | | E(DIHE)=704.061 E(IMPR)=115.459 E(VDW )=777.185 E(ELEC)=-16077.821 | | E(HARM)=1607.087 E(CDIH)=9.231 E(NCS )=0.000 E(NOE )=24.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4575.896 E(kin)=5439.127 temperature=366.927 | | Etotal =-10015.023 grad(E)=31.534 E(BOND)=1990.696 E(ANGL)=1439.073 | | E(DIHE)=705.762 E(IMPR)=111.069 E(VDW )=957.253 E(ELEC)=-16474.594 | | E(HARM)=1225.720 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=21.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=983.674 E(kin)=217.725 temperature=14.688 | | Etotal =889.787 grad(E)=1.647 E(BOND)=145.866 E(ANGL)=122.893 | | E(DIHE)=1.014 E(IMPR)=6.720 E(VDW )=134.246 E(ELEC)=232.856 | | E(HARM)=552.460 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=5.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3280.554 E(kin)=5868.517 temperature=395.894 | | Etotal =-9149.071 grad(E)=34.189 E(BOND)=2211.702 E(ANGL)=1663.876 | | E(DIHE)=698.454 E(IMPR)=114.227 E(VDW )=1069.567 E(ELEC)=-16417.922 | | E(HARM)=1486.069 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=19.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3233.232 E(kin)=5936.581 temperature=400.486 | | Etotal =-9169.813 grad(E)=33.490 E(BOND)=2179.049 E(ANGL)=1584.944 | | E(DIHE)=705.270 E(IMPR)=117.415 E(VDW )=903.880 E(ELEC)=-16167.703 | | E(HARM)=1475.742 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=21.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.401 E(kin)=78.201 temperature=5.275 | | Etotal =82.234 grad(E)=0.582 E(BOND)=64.763 E(ANGL)=47.153 | | E(DIHE)=4.105 E(IMPR)=3.183 E(VDW )=79.393 E(ELEC)=94.310 | | E(HARM)=31.595 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3904.564 E(kin)=5687.854 temperature=383.706 | | Etotal =-9592.418 grad(E)=32.512 E(BOND)=2084.872 E(ANGL)=1512.009 | | E(DIHE)=705.516 E(IMPR)=114.242 E(VDW )=930.567 E(ELEC)=-16321.149 | | E(HARM)=1350.731 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=21.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=966.901 E(kin)=297.700 temperature=20.083 | | Etotal =760.155 grad(E)=1.576 E(BOND)=146.986 E(ANGL)=118.248 | | E(DIHE)=3.000 E(IMPR)=6.141 E(VDW )=113.467 E(ELEC)=234.742 | | E(HARM)=410.771 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3372.167 E(kin)=5909.626 temperature=398.667 | | Etotal =-9281.793 grad(E)=33.574 E(BOND)=2210.866 E(ANGL)=1523.483 | | E(DIHE)=705.044 E(IMPR)=110.203 E(VDW )=893.910 E(ELEC)=-16212.547 | | E(HARM)=1457.260 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=20.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3355.891 E(kin)=5944.837 temperature=401.043 | | Etotal =-9300.728 grad(E)=33.284 E(BOND)=2165.878 E(ANGL)=1556.888 | | E(DIHE)=700.013 E(IMPR)=109.116 E(VDW )=996.183 E(ELEC)=-16287.787 | | E(HARM)=1429.846 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=20.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.506 E(kin)=76.407 temperature=5.154 | | Etotal =79.938 grad(E)=0.651 E(BOND)=56.497 E(ANGL)=43.758 | | E(DIHE)=3.344 E(IMPR)=3.133 E(VDW )=72.347 E(ELEC)=71.622 | | E(HARM)=27.637 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3721.673 E(kin)=5773.515 temperature=389.485 | | Etotal =-9495.188 grad(E)=32.769 E(BOND)=2111.874 E(ANGL)=1526.968 | | E(DIHE)=703.682 E(IMPR)=112.533 E(VDW )=952.439 E(ELEC)=-16310.028 | | E(HARM)=1377.102 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=20.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=831.123 E(kin)=275.145 temperature=18.561 | | Etotal =637.387 grad(E)=1.389 E(BOND)=130.097 E(ANGL)=102.018 | | E(DIHE)=4.057 E(IMPR)=5.853 E(VDW )=106.229 E(ELEC)=196.705 | | E(HARM)=337.837 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=5.107 | | 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 483751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3487.391 E(kin)=6004.616 temperature=405.075 | | Etotal =-9492.007 grad(E)=32.356 E(BOND)=2085.611 E(ANGL)=1493.676 | | E(DIHE)=712.720 E(IMPR)=107.289 E(VDW )=962.067 E(ELEC)=-16207.046 | | E(HARM)=1328.720 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=16.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3431.210 E(kin)=5950.197 temperature=401.404 | | Etotal =-9381.407 grad(E)=33.114 E(BOND)=2147.158 E(ANGL)=1530.645 | | E(DIHE)=710.889 E(IMPR)=109.265 E(VDW )=894.588 E(ELEC)=-16236.298 | | E(HARM)=1433.347 E(CDIH)=9.689 E(NCS )=0.000 E(NOE )=19.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.926 E(kin)=54.363 temperature=3.667 | | Etotal =65.054 grad(E)=0.460 E(BOND)=56.222 E(ANGL)=41.562 | | E(DIHE)=2.670 E(IMPR)=2.882 E(VDW )=40.368 E(ELEC)=47.732 | | E(HARM)=44.689 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=2.214 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3649.057 E(kin)=5817.686 temperature=392.465 | | Etotal =-9466.743 grad(E)=32.856 E(BOND)=2120.695 E(ANGL)=1527.888 | | E(DIHE)=705.484 E(IMPR)=111.716 E(VDW )=937.976 E(ELEC)=-16291.595 | | E(HARM)=1391.163 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=20.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=730.939 E(kin)=251.735 temperature=16.982 | | Etotal =555.141 grad(E)=1.234 E(BOND)=117.122 E(ANGL)=90.775 | | E(DIHE)=4.885 E(IMPR)=5.456 E(VDW )=97.460 E(ELEC)=174.953 | | E(HARM)=294.437 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=4.610 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.22007 5.31043 -22.19394 velocity [A/ps] : 0.05227 -0.01268 -0.00409 ang. mom. [amu A/ps] : 154980.84542 -5366.50497 69648.18495 kin. ener. [Kcal/mol] : 0.86460 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: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4973 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.22007 5.31043 -22.19394 velocity [A/ps] : -0.02192 -0.01461 -0.02547 ang. mom. [amu A/ps] : -49794.56881 86609.19222 6377.45289 kin. ener. [Kcal/mol] : 0.39899 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.22007 5.31043 -22.19394 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)=-3448.638 E(kin)=7372.089 temperature=497.326 | | Etotal =-10820.727 grad(E)=31.882 E(BOND)=2085.611 E(ANGL)=1493.676 | | E(DIHE)=712.720 E(IMPR)=107.289 E(VDW )=962.067 E(ELEC)=-16207.046 | | E(HARM)=0.000 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=16.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-164.932 E(kin)=7200.761 temperature=485.768 | | Etotal =-7365.693 grad(E)=37.957 E(BOND)=2829.420 E(ANGL)=1920.526 | | E(DIHE)=712.612 E(IMPR)=124.029 E(VDW )=773.521 E(ELEC)=-15703.653 | | E(HARM)=1927.933 E(CDIH)=13.562 E(NCS )=0.000 E(NOE )=36.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.105 E(kin)=6870.984 temperature=463.521 | | Etotal =-8497.089 grad(E)=36.082 E(BOND)=2485.590 E(ANGL)=1790.268 | | E(DIHE)=711.750 E(IMPR)=114.787 E(VDW )=871.192 E(ELEC)=-15978.920 | | E(HARM)=1477.146 E(CDIH)=9.930 E(NCS )=0.000 E(NOE )=21.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1102.519 E(kin)=246.333 temperature=16.618 | | Etotal =1010.485 grad(E)=1.606 E(BOND)=181.803 E(ANGL)=129.417 | | E(DIHE)=1.702 E(IMPR)=4.799 E(VDW )=94.381 E(ELEC)=195.361 | | E(HARM)=666.305 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-255.427 E(kin)=7355.546 temperature=496.210 | | Etotal =-7610.973 grad(E)=38.970 E(BOND)=2676.569 E(ANGL)=2098.986 | | E(DIHE)=693.590 E(IMPR)=127.891 E(VDW )=955.379 E(ELEC)=-15959.802 | | E(HARM)=1766.119 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=21.098 | | 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)=-193.152 E(kin)=7433.862 temperature=501.493 | | Etotal =-7627.014 grad(E)=37.984 E(BOND)=2716.495 E(ANGL)=1943.093 | | E(DIHE)=700.242 E(IMPR)=127.500 E(VDW )=850.189 E(ELEC)=-15770.290 | | E(HARM)=1771.164 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=24.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.791 E(kin)=127.501 temperature=8.601 | | Etotal =144.684 grad(E)=0.994 E(BOND)=87.093 E(ANGL)=82.660 | | E(DIHE)=5.251 E(IMPR)=5.939 E(VDW )=71.108 E(ELEC)=86.340 | | E(HARM)=51.067 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=9.842 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-909.628 E(kin)=7152.423 temperature=482.507 | | Etotal =-8062.051 grad(E)=37.033 E(BOND)=2601.043 E(ANGL)=1866.681 | | E(DIHE)=705.996 E(IMPR)=121.144 E(VDW )=860.691 E(ELEC)=-15874.605 | | E(HARM)=1624.155 E(CDIH)=10.120 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1060.042 E(kin)=343.039 temperature=23.142 | | Etotal =842.772 grad(E)=1.640 E(BOND)=183.434 E(ANGL)=132.776 | | E(DIHE)=6.953 E(IMPR)=8.340 E(VDW )=84.216 E(ELEC)=183.554 | | E(HARM)=494.871 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=8.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-238.473 E(kin)=7344.342 temperature=495.454 | | Etotal =-7582.815 grad(E)=37.660 E(BOND)=2653.112 E(ANGL)=1979.077 | | E(DIHE)=699.177 E(IMPR)=118.669 E(VDW )=878.050 E(ELEC)=-15715.145 | | E(HARM)=1772.388 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=23.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-290.132 E(kin)=7404.934 temperature=499.542 | | Etotal =-7695.067 grad(E)=37.848 E(BOND)=2675.109 E(ANGL)=1949.367 | | E(DIHE)=696.387 E(IMPR)=119.782 E(VDW )=913.473 E(ELEC)=-15791.593 | | E(HARM)=1710.233 E(CDIH)=12.056 E(NCS )=0.000 E(NOE )=20.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.115 E(kin)=97.413 temperature=6.572 | | Etotal =103.116 grad(E)=0.751 E(BOND)=73.390 E(ANGL)=77.785 | | E(DIHE)=2.940 E(IMPR)=4.237 E(VDW )=44.968 E(ELEC)=73.878 | | E(HARM)=29.805 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=2.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-703.130 E(kin)=7236.593 temperature=488.185 | | Etotal =-7939.723 grad(E)=37.304 E(BOND)=2625.732 E(ANGL)=1894.243 | | E(DIHE)=702.793 E(IMPR)=120.690 E(VDW )=878.285 E(ELEC)=-15846.934 | | E(HARM)=1652.848 E(CDIH)=10.765 E(NCS )=0.000 E(NOE )=21.856 | | 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 150 steps ----------------------- | E(kin)+E(total)=913.585 E(kin)=309.489 temperature=20.878 | | Etotal =712.027 grad(E)=1.459 E(BOND)=159.519 E(ANGL)=123.650 | | E(DIHE)=7.458 E(IMPR)=7.264 E(VDW )=77.598 E(ELEC)=160.661 | | E(HARM)=406.457 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=7.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-377.173 E(kin)=7690.685 temperature=518.819 | | Etotal =-8067.858 grad(E)=36.200 E(BOND)=2522.810 E(ANGL)=1819.279 | | E(DIHE)=701.983 E(IMPR)=116.586 E(VDW )=879.893 E(ELEC)=-15786.332 | | E(HARM)=1640.320 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=24.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-275.461 E(kin)=7443.786 temperature=502.163 | | Etotal =-7719.247 grad(E)=37.819 E(BOND)=2682.321 E(ANGL)=1945.005 | | E(DIHE)=698.783 E(IMPR)=118.373 E(VDW )=890.244 E(ELEC)=-15834.492 | | E(HARM)=1747.635 E(CDIH)=9.595 E(NCS )=0.000 E(NOE )=23.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.963 E(kin)=118.379 temperature=7.986 | | Etotal =139.381 grad(E)=0.981 E(BOND)=72.095 E(ANGL)=76.622 | | E(DIHE)=3.896 E(IMPR)=5.244 E(VDW )=15.221 E(ELEC)=63.478 | | E(HARM)=43.072 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=3.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-596.213 E(kin)=7288.392 temperature=491.680 | | Etotal =-7884.604 grad(E)=37.433 E(BOND)=2639.879 E(ANGL)=1906.933 | | E(DIHE)=701.791 E(IMPR)=120.111 E(VDW )=881.275 E(ELEC)=-15843.824 | | E(HARM)=1676.544 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=22.214 | | 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)=813.124 E(kin)=288.773 temperature=19.481 | | Etotal =627.859 grad(E)=1.373 E(BOND)=144.861 E(ANGL)=115.835 | | E(DIHE)=6.966 E(IMPR)=6.889 E(VDW )=67.829 E(ELEC)=142.812 | | E(HARM)=355.041 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=6.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.01270 0.05384 0.01543 ang. mom. [amu A/ps] :-232428.95044-339294.61853 82422.17743 kin. ener. [Kcal/mol] : 0.97991 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: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4973 SELRPN: 0 atoms have been selected out of 4973 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.02496 -0.04036 0.02446 ang. mom. [amu A/ps] :-119463.81841 -23446.45566 227516.90005 kin. ener. [Kcal/mol] : 0.84698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 12382 exclusions, 4145 interactions(1-4) and 8237 GB exclusions NBONDS: found 483399 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)=-863.046 E(kin)=7441.166 temperature=501.986 | | Etotal =-8304.212 grad(E)=35.803 E(BOND)=2522.810 E(ANGL)=1819.279 | | E(DIHE)=2105.950 E(IMPR)=116.586 E(VDW )=879.893 E(ELEC)=-15786.332 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=24.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-767.562 E(kin)=7440.418 temperature=501.936 | | Etotal =-8207.980 grad(E)=36.341 E(BOND)=2459.276 E(ANGL)=2079.515 | | E(DIHE)=1736.970 E(IMPR)=127.913 E(VDW )=671.316 E(ELEC)=-15327.010 | | E(HARM)=0.000 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=30.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-726.390 E(kin)=7400.769 temperature=499.261 | | Etotal =-8127.159 grad(E)=36.391 E(BOND)=2516.454 E(ANGL)=1970.007 | | E(DIHE)=1907.838 E(IMPR)=121.989 E(VDW )=899.030 E(ELEC)=-15578.163 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=24.007 | | 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 50 steps ----------------------- | E(kin)+E(total)=82.609 E(kin)=87.646 temperature=5.913 | | Etotal =105.446 grad(E)=0.418 E(BOND)=64.524 E(ANGL)=59.434 | | E(DIHE)=97.644 E(IMPR)=3.137 E(VDW )=128.406 E(ELEC)=179.012 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=2.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1125.452 E(kin)=7381.800 temperature=497.981 | | Etotal =-8507.252 grad(E)=36.615 E(BOND)=2445.044 E(ANGL)=2105.532 | | E(DIHE)=1631.510 E(IMPR)=155.123 E(VDW )=622.319 E(ELEC)=-15526.595 | | E(HARM)=0.000 E(CDIH)=20.774 E(NCS )=0.000 E(NOE )=39.040 | | 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)=-989.603 E(kin)=7457.377 temperature=503.080 | | Etotal =-8446.980 grad(E)=36.080 E(BOND)=2453.149 E(ANGL)=2048.655 | | E(DIHE)=1659.511 E(IMPR)=145.348 E(VDW )=595.770 E(ELEC)=-15399.296 | | E(HARM)=0.000 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=34.577 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.032 E(kin)=59.406 temperature=4.008 | | Etotal =109.997 grad(E)=0.468 E(BOND)=48.511 E(ANGL)=50.392 | | E(DIHE)=30.964 E(IMPR)=10.450 E(VDW )=56.230 E(ELEC)=68.661 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=5.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-857.997 E(kin)=7429.073 temperature=501.170 | | Etotal =-8287.069 grad(E)=36.235 E(BOND)=2484.802 E(ANGL)=2009.331 | | E(DIHE)=1783.674 E(IMPR)=133.668 E(VDW )=747.400 E(ELEC)=-15488.730 | | E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=29.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.683 E(kin)=80.041 temperature=5.400 | | Etotal =192.822 grad(E)=0.470 E(BOND)=65.270 E(ANGL)=67.693 | | E(DIHE)=143.747 E(IMPR)=13.997 E(VDW )=181.154 E(ELEC)=162.414 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=7.074 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1364.784 E(kin)=7420.392 temperature=500.585 | | Etotal =-8785.176 grad(E)=35.846 E(BOND)=2399.869 E(ANGL)=2032.098 | | E(DIHE)=1577.633 E(IMPR)=162.159 E(VDW )=613.942 E(ELEC)=-15633.410 | | E(HARM)=0.000 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=49.365 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1217.760 E(kin)=7441.883 temperature=502.034 | | Etotal =-8659.644 grad(E)=35.787 E(BOND)=2423.149 E(ANGL)=2101.965 | | E(DIHE)=1584.929 E(IMPR)=162.800 E(VDW )=576.259 E(ELEC)=-15564.960 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=42.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.524 E(kin)=59.151 temperature=3.990 | | Etotal =100.633 grad(E)=0.383 E(BOND)=50.162 E(ANGL)=57.366 | | E(DIHE)=19.677 E(IMPR)=5.500 E(VDW )=25.148 E(ELEC)=26.796 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-977.918 E(kin)=7433.343 temperature=501.458 | | Etotal =-8411.261 grad(E)=36.086 E(BOND)=2464.251 E(ANGL)=2040.209 | | E(DIHE)=1717.426 E(IMPR)=143.379 E(VDW )=690.353 E(ELEC)=-15514.140 | | E(HARM)=0.000 E(CDIH)=13.720 E(NCS )=0.000 E(NOE )=33.541 | | 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 150 steps ----------------------- | E(kin)+E(total)=220.122 E(kin)=73.985 temperature=4.991 | | Etotal =242.919 grad(E)=0.491 E(BOND)=67.257 E(ANGL)=77.838 | | E(DIHE)=150.606 E(IMPR)=18.147 E(VDW )=169.107 E(ELEC)=138.261 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=8.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1464.281 E(kin)=7500.656 temperature=505.999 | | Etotal =-8964.937 grad(E)=35.044 E(BOND)=2354.956 E(ANGL)=2061.032 | | E(DIHE)=1557.985 E(IMPR)=151.895 E(VDW )=596.842 E(ELEC)=-15745.028 | | E(HARM)=0.000 E(CDIH)=19.710 E(NCS )=0.000 E(NOE )=37.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1376.720 E(kin)=7424.294 temperature=500.848 | | Etotal =-8801.014 grad(E)=35.581 E(BOND)=2395.993 E(ANGL)=2066.430 | | E(DIHE)=1575.720 E(IMPR)=162.223 E(VDW )=606.926 E(ELEC)=-15659.847 | | E(HARM)=0.000 E(CDIH)=12.999 E(NCS )=0.000 E(NOE )=38.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.241 E(kin)=61.161 temperature=4.126 | | Etotal =78.972 grad(E)=0.543 E(BOND)=45.359 E(ANGL)=39.861 | | E(DIHE)=11.983 E(IMPR)=4.517 E(VDW )=29.879 E(ELEC)=27.597 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=5.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1077.618 E(kin)=7431.081 temperature=501.306 | | Etotal =-8508.699 grad(E)=35.960 E(BOND)=2447.186 E(ANGL)=2046.764 | | E(DIHE)=1681.999 E(IMPR)=148.090 E(VDW )=669.496 E(ELEC)=-15550.567 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=34.792 | | 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 200 steps ----------------------- | E(kin)+E(total)=257.722 E(kin)=71.105 temperature=4.797 | | Etotal =272.578 grad(E)=0.550 E(BOND)=69.142 E(ANGL)=71.205 | | E(DIHE)=144.266 E(IMPR)=17.851 E(VDW )=151.579 E(ELEC)=136.045 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=8.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1629.409 E(kin)=7402.443 temperature=499.374 | | Etotal =-9031.852 grad(E)=35.092 E(BOND)=2426.681 E(ANGL)=2010.042 | | E(DIHE)=1569.786 E(IMPR)=159.104 E(VDW )=706.721 E(ELEC)=-15965.373 | | E(HARM)=0.000 E(CDIH)=15.777 E(NCS )=0.000 E(NOE )=45.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1582.270 E(kin)=7430.494 temperature=501.266 | | Etotal =-9012.764 grad(E)=35.290 E(BOND)=2364.276 E(ANGL)=2055.631 | | E(DIHE)=1561.682 E(IMPR)=155.768 E(VDW )=613.879 E(ELEC)=-15816.055 | | E(HARM)=0.000 E(CDIH)=13.068 E(NCS )=0.000 E(NOE )=38.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.375 E(kin)=49.325 temperature=3.328 | | Etotal =70.099 grad(E)=0.422 E(BOND)=42.915 E(ANGL)=43.241 | | E(DIHE)=7.933 E(IMPR)=3.649 E(VDW )=50.970 E(ELEC)=63.906 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=3.867 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1178.549 E(kin)=7430.963 temperature=501.298 | | Etotal =-8609.512 grad(E)=35.826 E(BOND)=2430.604 E(ANGL)=2048.538 | | E(DIHE)=1657.936 E(IMPR)=149.626 E(VDW )=658.373 E(ELEC)=-15603.664 | | E(HARM)=0.000 E(CDIH)=13.445 E(NCS )=0.000 E(NOE )=35.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=307.593 E(kin)=67.315 temperature=4.541 | | Etotal =317.923 grad(E)=0.591 E(BOND)=72.751 E(ANGL)=66.653 | | E(DIHE)=137.764 E(IMPR)=16.341 E(VDW )=139.268 E(ELEC)=164.015 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=7.812 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1784.079 E(kin)=7474.400 temperature=504.228 | | Etotal =-9258.478 grad(E)=34.572 E(BOND)=2327.156 E(ANGL)=1981.581 | | E(DIHE)=1562.516 E(IMPR)=177.504 E(VDW )=645.500 E(ELEC)=-16018.111 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=51.366 | | 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)=-1646.149 E(kin)=7431.269 temperature=501.318 | | Etotal =-9077.418 grad(E)=35.153 E(BOND)=2356.155 E(ANGL)=2052.012 | | E(DIHE)=1572.214 E(IMPR)=170.923 E(VDW )=671.484 E(ELEC)=-15956.025 | | E(HARM)=0.000 E(CDIH)=13.619 E(NCS )=0.000 E(NOE )=42.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.897 E(kin)=55.241 temperature=3.727 | | Etotal =92.802 grad(E)=0.282 E(BOND)=43.321 E(ANGL)=40.167 | | E(DIHE)=9.492 E(IMPR)=6.789 E(VDW )=22.364 E(ELEC)=47.514 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=4.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1256.482 E(kin)=7431.014 temperature=501.301 | | Etotal =-8687.496 grad(E)=35.714 E(BOND)=2418.196 E(ANGL)=2049.117 | | E(DIHE)=1643.649 E(IMPR)=153.175 E(VDW )=660.558 E(ELEC)=-15662.391 | | E(HARM)=0.000 E(CDIH)=13.474 E(NCS )=0.000 E(NOE )=36.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=331.438 E(kin)=65.458 temperature=4.416 | | Etotal =340.694 grad(E)=0.606 E(BOND)=74.116 E(ANGL)=63.030 | | E(DIHE)=129.813 E(IMPR)=17.123 E(VDW )=127.554 E(ELEC)=200.094 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=7.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2004.832 E(kin)=7492.757 temperature=505.466 | | Etotal =-9497.590 grad(E)=34.257 E(BOND)=2362.397 E(ANGL)=1949.047 | | E(DIHE)=1566.881 E(IMPR)=197.678 E(VDW )=717.586 E(ELEC)=-16335.100 | | E(HARM)=0.000 E(CDIH)=9.572 E(NCS )=0.000 E(NOE )=34.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1919.200 E(kin)=7439.252 temperature=501.857 | | Etotal =-9358.451 grad(E)=34.859 E(BOND)=2329.056 E(ANGL)=2010.923 | | E(DIHE)=1555.150 E(IMPR)=187.884 E(VDW )=663.490 E(ELEC)=-16155.148 | | E(HARM)=0.000 E(CDIH)=13.352 E(NCS )=0.000 E(NOE )=36.842 | | 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)=66.035 E(kin)=43.768 temperature=2.953 | | Etotal =68.795 grad(E)=0.290 E(BOND)=47.647 E(ANGL)=40.410 | | E(DIHE)=11.260 E(IMPR)=12.763 E(VDW )=46.714 E(ELEC)=121.493 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=6.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1351.156 E(kin)=7432.191 temperature=501.381 | | Etotal =-8783.347 grad(E)=35.592 E(BOND)=2405.462 E(ANGL)=2043.661 | | E(DIHE)=1631.006 E(IMPR)=158.134 E(VDW )=660.977 E(ELEC)=-15732.785 | | E(HARM)=0.000 E(CDIH)=13.457 E(NCS )=0.000 E(NOE )=36.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=385.435 E(kin)=62.886 temperature=4.242 | | Etotal =394.070 grad(E)=0.645 E(BOND)=77.497 E(ANGL)=61.783 | | E(DIHE)=124.182 E(IMPR)=20.545 E(VDW )=119.409 E(ELEC)=257.213 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=7.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2080.109 E(kin)=7419.341 temperature=500.514 | | Etotal =-9499.450 grad(E)=34.661 E(BOND)=2336.521 E(ANGL)=2051.751 | | E(DIHE)=1529.309 E(IMPR)=207.612 E(VDW )=704.766 E(ELEC)=-16373.921 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=32.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2049.770 E(kin)=7420.293 temperature=500.578 | | Etotal =-9470.063 grad(E)=34.743 E(BOND)=2315.093 E(ANGL)=2049.728 | | E(DIHE)=1555.320 E(IMPR)=190.831 E(VDW )=698.066 E(ELEC)=-16331.485 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=39.061 | | 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)=29.065 E(kin)=42.424 temperature=2.862 | | Etotal =48.185 grad(E)=0.259 E(BOND)=40.357 E(ANGL)=34.716 | | E(DIHE)=11.168 E(IMPR)=12.638 E(VDW )=22.668 E(ELEC)=38.740 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=5.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1438.483 E(kin)=7430.704 temperature=501.280 | | Etotal =-8869.187 grad(E)=35.486 E(BOND)=2394.166 E(ANGL)=2044.419 | | E(DIHE)=1621.546 E(IMPR)=162.221 E(VDW )=665.613 E(ELEC)=-15807.622 | | E(HARM)=0.000 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=37.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=428.342 E(kin)=60.834 temperature=4.104 | | Etotal =433.300 grad(E)=0.672 E(BOND)=79.698 E(ANGL)=59.116 | | E(DIHE)=118.894 E(IMPR)=22.500 E(VDW )=112.654 E(ELEC)=311.899 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=7.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2089.255 E(kin)=7390.854 temperature=498.592 | | Etotal =-9480.108 grad(E)=35.588 E(BOND)=2358.666 E(ANGL)=2049.021 | | E(DIHE)=1517.398 E(IMPR)=177.974 E(VDW )=671.128 E(ELEC)=-16323.166 | | E(HARM)=0.000 E(CDIH)=17.965 E(NCS )=0.000 E(NOE )=50.906 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2114.037 E(kin)=7414.672 temperature=500.199 | | Etotal =-9528.708 grad(E)=34.733 E(BOND)=2310.460 E(ANGL)=2029.720 | | E(DIHE)=1530.235 E(IMPR)=186.920 E(VDW )=678.709 E(ELEC)=-16315.395 | | E(HARM)=0.000 E(CDIH)=14.043 E(NCS )=0.000 E(NOE )=36.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.759 E(kin)=41.317 temperature=2.787 | | Etotal =46.249 grad(E)=0.325 E(BOND)=38.269 E(ANGL)=32.004 | | E(DIHE)=8.782 E(IMPR)=9.403 E(VDW )=23.135 E(ELEC)=26.996 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=4.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1513.544 E(kin)=7428.922 temperature=501.160 | | Etotal =-8942.467 grad(E)=35.402 E(BOND)=2384.865 E(ANGL)=2042.786 | | E(DIHE)=1611.400 E(IMPR)=164.965 E(VDW )=667.068 E(ELEC)=-15864.042 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=36.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=456.332 E(kin)=59.200 temperature=3.994 | | Etotal =458.351 grad(E)=0.685 E(BOND)=80.627 E(ANGL)=56.935 | | E(DIHE)=115.746 E(IMPR)=22.805 E(VDW )=106.570 E(ELEC)=334.691 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=7.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2242.081 E(kin)=7434.119 temperature=501.511 | | Etotal =-9676.200 grad(E)=34.965 E(BOND)=2306.940 E(ANGL)=2057.444 | | E(DIHE)=1503.412 E(IMPR)=171.874 E(VDW )=654.095 E(ELEC)=-16436.052 | | E(HARM)=0.000 E(CDIH)=17.664 E(NCS )=0.000 E(NOE )=48.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2172.351 E(kin)=7430.549 temperature=501.270 | | Etotal =-9602.900 grad(E)=34.710 E(BOND)=2305.788 E(ANGL)=2027.103 | | E(DIHE)=1503.863 E(IMPR)=169.039 E(VDW )=654.323 E(ELEC)=-16326.253 | | E(HARM)=0.000 E(CDIH)=16.710 E(NCS )=0.000 E(NOE )=46.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.117 E(kin)=38.547 temperature=2.600 | | Etotal =49.308 grad(E)=0.276 E(BOND)=37.912 E(ANGL)=30.472 | | E(DIHE)=4.339 E(IMPR)=3.587 E(VDW )=9.814 E(ELEC)=35.162 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1579.425 E(kin)=7429.085 temperature=501.171 | | Etotal =-9008.510 grad(E)=35.333 E(BOND)=2376.957 E(ANGL)=2041.217 | | E(DIHE)=1600.646 E(IMPR)=165.372 E(VDW )=665.794 E(ELEC)=-15910.263 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=37.938 | | 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 500 steps ----------------------- | E(kin)+E(total)=475.998 E(kin)=57.472 temperature=3.877 | | Etotal =478.096 grad(E)=0.687 E(BOND)=80.977 E(ANGL)=55.067 | | E(DIHE)=114.455 E(IMPR)=21.699 E(VDW )=101.221 E(ELEC)=346.652 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=7.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2112.547 E(kin)=7388.611 temperature=498.441 | | Etotal =-9501.158 grad(E)=34.862 E(BOND)=2326.211 E(ANGL)=2054.892 | | E(DIHE)=1522.533 E(IMPR)=179.613 E(VDW )=643.865 E(ELEC)=-16280.367 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=43.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2178.013 E(kin)=7394.249 temperature=498.821 | | Etotal =-9572.261 grad(E)=34.712 E(BOND)=2302.531 E(ANGL)=2051.671 | | E(DIHE)=1508.915 E(IMPR)=180.181 E(VDW )=643.221 E(ELEC)=-16315.991 | | E(HARM)=0.000 E(CDIH)=15.979 E(NCS )=0.000 E(NOE )=41.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.237 E(kin)=46.431 temperature=3.132 | | Etotal =83.582 grad(E)=0.227 E(BOND)=29.331 E(ANGL)=41.326 | | E(DIHE)=7.303 E(IMPR)=4.356 E(VDW )=37.561 E(ELEC)=96.832 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=6.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1633.842 E(kin)=7425.918 temperature=500.957 | | Etotal =-9059.760 grad(E)=35.276 E(BOND)=2370.191 E(ANGL)=2042.168 | | E(DIHE)=1592.307 E(IMPR)=166.719 E(VDW )=663.742 E(ELEC)=-15947.147 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=38.238 | | E(COUP)=0.000 E(CARB)=0.000 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)=485.890 E(kin)=57.437 temperature=3.875 | | Etotal =484.455 grad(E)=0.683 E(BOND)=80.605 E(ANGL)=54.046 | | E(DIHE)=112.292 E(IMPR)=21.163 E(VDW )=97.390 E(ELEC)=351.710 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=7.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2295.445 E(kin)=7419.862 temperature=500.549 | | Etotal =-9715.307 grad(E)=34.528 E(BOND)=2337.506 E(ANGL)=2068.665 | | E(DIHE)=1507.956 E(IMPR)=198.932 E(VDW )=652.011 E(ELEC)=-16517.726 | | E(HARM)=0.000 E(CDIH)=11.985 E(NCS )=0.000 E(NOE )=25.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.860 E(kin)=7434.368 temperature=501.527 | | Etotal =-9642.228 grad(E)=34.670 E(BOND)=2310.903 E(ANGL)=2040.374 | | E(DIHE)=1526.068 E(IMPR)=188.565 E(VDW )=631.145 E(ELEC)=-16393.727 | | E(HARM)=0.000 E(CDIH)=18.289 E(NCS )=0.000 E(NOE )=36.155 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.912 E(kin)=44.137 temperature=2.977 | | Etotal =75.659 grad(E)=0.328 E(BOND)=42.597 E(ANGL)=37.190 | | E(DIHE)=8.850 E(IMPR)=5.414 E(VDW )=16.533 E(ELEC)=55.290 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1681.677 E(kin)=7426.622 temperature=501.005 | | Etotal =-9108.299 grad(E)=35.226 E(BOND)=2365.251 E(ANGL)=2042.018 | | E(DIHE)=1586.787 E(IMPR)=168.539 E(VDW )=661.025 E(ELEC)=-15984.362 | | E(HARM)=0.000 E(CDIH)=14.378 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=491.881 E(kin)=56.497 temperature=3.811 | | Etotal =491.459 grad(E)=0.681 E(BOND)=79.846 E(ANGL)=52.850 | | E(DIHE)=109.089 E(IMPR)=21.200 E(VDW )=93.799 E(ELEC)=359.000 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=7.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2215.032 E(kin)=7431.203 temperature=501.314 | | Etotal =-9646.235 grad(E)=34.492 E(BOND)=2272.727 E(ANGL)=2119.543 | | E(DIHE)=1508.335 E(IMPR)=171.201 E(VDW )=631.356 E(ELEC)=-16404.471 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=38.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.397 E(kin)=7402.813 temperature=499.399 | | Etotal =-9658.211 grad(E)=34.573 E(BOND)=2295.643 E(ANGL)=2047.823 | | E(DIHE)=1512.795 E(IMPR)=175.613 E(VDW )=669.629 E(ELEC)=-16412.027 | | E(HARM)=0.000 E(CDIH)=13.955 E(NCS )=0.000 E(NOE )=38.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.568 E(kin)=38.426 temperature=2.592 | | Etotal =52.244 grad(E)=0.241 E(BOND)=29.860 E(ANGL)=31.861 | | E(DIHE)=15.635 E(IMPR)=9.360 E(VDW )=28.688 E(ELEC)=40.116 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=10.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1725.809 E(kin)=7424.791 temperature=500.881 | | Etotal =-9150.600 grad(E)=35.176 E(BOND)=2359.896 E(ANGL)=2042.465 | | E(DIHE)=1581.095 E(IMPR)=169.083 E(VDW )=661.687 E(ELEC)=-16017.259 | | E(HARM)=0.000 E(CDIH)=14.346 E(NCS )=0.000 E(NOE )=38.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=496.812 E(kin)=55.679 temperature=3.756 | | Etotal =494.606 grad(E)=0.681 E(BOND)=79.358 E(ANGL)=51.563 | | E(DIHE)=106.735 E(IMPR)=20.620 E(VDW )=90.499 E(ELEC)=363.425 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=7.731 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2417.209 E(kin)=7465.163 temperature=503.605 | | Etotal =-9882.372 grad(E)=34.152 E(BOND)=2244.840 E(ANGL)=2021.551 | | E(DIHE)=1514.081 E(IMPR)=158.720 E(VDW )=587.529 E(ELEC)=-16460.497 | | E(HARM)=0.000 E(CDIH)=13.993 E(NCS )=0.000 E(NOE )=37.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2333.258 E(kin)=7436.708 temperature=501.685 | | Etotal =-9769.966 grad(E)=34.496 E(BOND)=2281.135 E(ANGL)=2020.719 | | E(DIHE)=1519.422 E(IMPR)=166.475 E(VDW )=587.706 E(ELEC)=-16395.168 | | E(HARM)=0.000 E(CDIH)=13.309 E(NCS )=0.000 E(NOE )=36.435 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.468 E(kin)=49.346 temperature=3.329 | | Etotal =76.028 grad(E)=0.265 E(BOND)=31.233 E(ANGL)=38.271 | | E(DIHE)=7.771 E(IMPR)=6.478 E(VDW )=27.765 E(ELEC)=37.922 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=6.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1769.198 E(kin)=7425.642 temperature=500.939 | | Etotal =-9194.840 grad(E)=35.127 E(BOND)=2354.270 E(ANGL)=2040.911 | | E(DIHE)=1576.690 E(IMPR)=168.897 E(VDW )=656.403 E(ELEC)=-16044.253 | | E(HARM)=0.000 E(CDIH)=14.272 E(NCS )=0.000 E(NOE )=37.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=503.976 E(kin)=55.336 temperature=3.733 | | Etotal =503.009 grad(E)=0.682 E(BOND)=79.554 E(ANGL)=51.037 | | E(DIHE)=104.093 E(IMPR)=19.956 E(VDW )=89.572 E(ELEC)=363.619 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=7.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2436.356 E(kin)=7398.264 temperature=499.092 | | Etotal =-9834.620 grad(E)=34.272 E(BOND)=2256.717 E(ANGL)=2078.157 | | E(DIHE)=1506.040 E(IMPR)=188.787 E(VDW )=530.224 E(ELEC)=-16448.376 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=46.955 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2444.590 E(kin)=7412.538 temperature=500.055 | | Etotal =-9857.128 grad(E)=34.436 E(BOND)=2272.116 E(ANGL)=2035.789 | | E(DIHE)=1498.550 E(IMPR)=175.478 E(VDW )=542.968 E(ELEC)=-16438.388 | | E(HARM)=0.000 E(CDIH)=14.379 E(NCS )=0.000 E(NOE )=41.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.728 E(kin)=36.678 temperature=2.474 | | Etotal =36.972 grad(E)=0.247 E(BOND)=25.361 E(ANGL)=39.643 | | E(DIHE)=10.124 E(IMPR)=7.699 E(VDW )=19.539 E(ELEC)=17.643 | | E(HARM)=0.000 E(CDIH)=4.284 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1814.224 E(kin)=7424.768 temperature=500.880 | | Etotal =-9238.993 grad(E)=35.081 E(BOND)=2348.793 E(ANGL)=2040.570 | | E(DIHE)=1571.481 E(IMPR)=169.336 E(VDW )=648.840 E(ELEC)=-16070.529 | | E(HARM)=0.000 E(CDIH)=14.279 E(NCS )=0.000 E(NOE )=38.236 | | 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 750 steps ----------------------- | E(kin)+E(total)=515.221 E(kin)=54.390 temperature=3.669 | | Etotal =513.355 grad(E)=0.685 E(BOND)=79.811 E(ANGL)=50.374 | | E(DIHE)=102.468 E(IMPR)=19.451 E(VDW )=91.183 E(ELEC)=364.816 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=7.584 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2527.758 E(kin)=7499.958 temperature=505.952 | | Etotal =-10027.715 grad(E)=33.888 E(BOND)=2175.800 E(ANGL)=1978.715 | | E(DIHE)=1512.742 E(IMPR)=176.956 E(VDW )=662.934 E(ELEC)=-16579.690 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=38.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2485.738 E(kin)=7425.054 temperature=500.899 | | Etotal =-9910.792 grad(E)=34.356 E(BOND)=2264.783 E(ANGL)=2034.322 | | E(DIHE)=1505.622 E(IMPR)=179.152 E(VDW )=611.357 E(ELEC)=-16558.021 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=40.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.044 E(kin)=33.621 temperature=2.268 | | Etotal =49.357 grad(E)=0.234 E(BOND)=32.301 E(ANGL)=31.456 | | E(DIHE)=5.250 E(IMPR)=8.660 E(VDW )=30.979 E(ELEC)=50.406 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=2.877 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1856.194 E(kin)=7424.786 temperature=500.881 | | Etotal =-9280.980 grad(E)=35.036 E(BOND)=2343.543 E(ANGL)=2040.180 | | E(DIHE)=1567.365 E(IMPR)=169.949 E(VDW )=646.498 E(ELEC)=-16100.997 | | E(HARM)=0.000 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=38.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=524.765 E(kin)=53.330 temperature=3.598 | | Etotal =523.124 grad(E)=0.688 E(BOND)=80.315 E(ANGL)=49.427 | | E(DIHE)=100.495 E(IMPR)=19.106 E(VDW )=89.090 E(ELEC)=372.634 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=7.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2540.526 E(kin)=7360.993 temperature=496.578 | | Etotal =-9901.519 grad(E)=34.446 E(BOND)=2246.129 E(ANGL)=2072.612 | | E(DIHE)=1491.431 E(IMPR)=196.189 E(VDW )=573.710 E(ELEC)=-16528.503 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=34.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2502.900 E(kin)=7412.176 temperature=500.030 | | Etotal =-9915.076 grad(E)=34.311 E(BOND)=2255.352 E(ANGL)=2032.191 | | E(DIHE)=1503.406 E(IMPR)=184.390 E(VDW )=583.784 E(ELEC)=-16522.990 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=37.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.762 E(kin)=39.187 temperature=2.644 | | Etotal =44.915 grad(E)=0.250 E(BOND)=33.752 E(ANGL)=25.482 | | E(DIHE)=13.169 E(IMPR)=6.820 E(VDW )=29.980 E(ELEC)=37.171 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1894.236 E(kin)=7424.045 temperature=500.831 | | Etotal =-9318.280 grad(E)=34.993 E(BOND)=2338.355 E(ANGL)=2039.710 | | E(DIHE)=1563.602 E(IMPR)=170.799 E(VDW )=642.809 E(ELEC)=-16125.820 | | E(HARM)=0.000 E(CDIH)=13.975 E(NCS )=0.000 E(NOE )=38.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=531.385 E(kin)=52.687 temperature=3.554 | | Etotal =529.094 grad(E)=0.692 E(BOND)=81.047 E(ANGL)=48.385 | | E(DIHE)=98.701 E(IMPR)=18.917 E(VDW )=87.981 E(ELEC)=375.004 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=7.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2466.391 E(kin)=7459.909 temperature=503.250 | | Etotal =-9926.300 grad(E)=34.265 E(BOND)=2252.052 E(ANGL)=2019.389 | | E(DIHE)=1507.953 E(IMPR)=171.594 E(VDW )=591.475 E(ELEC)=-16515.618 | | E(HARM)=0.000 E(CDIH)=15.974 E(NCS )=0.000 E(NOE )=30.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2441.336 E(kin)=7403.949 temperature=499.475 | | Etotal =-9845.285 grad(E)=34.325 E(BOND)=2266.830 E(ANGL)=2050.575 | | E(DIHE)=1508.280 E(IMPR)=183.973 E(VDW )=583.895 E(ELEC)=-16492.746 | | E(HARM)=0.000 E(CDIH)=14.569 E(NCS )=0.000 E(NOE )=39.339 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.215 E(kin)=48.244 temperature=3.255 | | Etotal =48.539 grad(E)=0.185 E(BOND)=38.101 E(ANGL)=27.075 | | E(DIHE)=12.869 E(IMPR)=7.654 E(VDW )=16.225 E(ELEC)=25.231 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=4.177 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1924.630 E(kin)=7422.928 temperature=500.756 | | Etotal =-9347.558 grad(E)=34.956 E(BOND)=2334.381 E(ANGL)=2040.313 | | E(DIHE)=1560.529 E(IMPR)=171.531 E(VDW )=639.536 E(ELEC)=-16146.205 | | E(HARM)=0.000 E(CDIH)=14.008 E(NCS )=0.000 E(NOE )=38.349 | | 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 900 steps ----------------------- | E(kin)+E(total)=531.482 E(kin)=52.651 temperature=3.552 | | Etotal =528.291 grad(E)=0.691 E(BOND)=80.949 E(ANGL)=47.518 | | E(DIHE)=96.801 E(IMPR)=18.717 E(VDW )=86.645 E(ELEC)=374.052 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=7.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2595.633 E(kin)=7402.817 temperature=499.399 | | Etotal =-9998.451 grad(E)=34.089 E(BOND)=2257.643 E(ANGL)=1969.833 | | E(DIHE)=1493.942 E(IMPR)=154.698 E(VDW )=484.343 E(ELEC)=-16418.253 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=46.686 | | 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)=-2527.020 E(kin)=7426.224 temperature=500.978 | | Etotal =-9953.244 grad(E)=34.203 E(BOND)=2256.656 E(ANGL)=2001.624 | | E(DIHE)=1514.358 E(IMPR)=160.559 E(VDW )=501.206 E(ELEC)=-16441.831 | | E(HARM)=0.000 E(CDIH)=15.818 E(NCS )=0.000 E(NOE )=38.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.805 E(kin)=49.594 temperature=3.346 | | Etotal =58.005 grad(E)=0.278 E(BOND)=33.311 E(ANGL)=32.158 | | E(DIHE)=7.765 E(IMPR)=5.645 E(VDW )=42.927 E(ELEC)=41.025 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=8.723 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1956.335 E(kin)=7423.102 temperature=500.767 | | Etotal =-9379.436 grad(E)=34.916 E(BOND)=2330.291 E(ANGL)=2038.277 | | E(DIHE)=1558.099 E(IMPR)=170.953 E(VDW )=632.255 E(ELEC)=-16161.764 | | E(HARM)=0.000 E(CDIH)=14.103 E(NCS )=0.000 E(NOE )=38.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=534.565 E(kin)=52.500 temperature=3.542 | | Etotal =531.856 grad(E)=0.696 E(BOND)=81.040 E(ANGL)=47.625 | | E(DIHE)=94.799 E(IMPR)=18.427 E(VDW )=90.352 E(ELEC)=370.131 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=7.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2583.788 E(kin)=7497.974 temperature=505.818 | | Etotal =-10081.762 grad(E)=33.691 E(BOND)=2174.752 E(ANGL)=1974.703 | | E(DIHE)=1459.797 E(IMPR)=186.567 E(VDW )=582.687 E(ELEC)=-16520.643 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=46.377 | | 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)=-2530.768 E(kin)=7411.767 temperature=500.003 | | Etotal =-9942.535 grad(E)=34.226 E(BOND)=2249.286 E(ANGL)=2002.722 | | E(DIHE)=1477.561 E(IMPR)=168.087 E(VDW )=509.832 E(ELEC)=-16411.820 | | E(HARM)=0.000 E(CDIH)=16.499 E(NCS )=0.000 E(NOE )=45.297 | | 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)=41.787 E(kin)=51.815 temperature=3.495 | | Etotal =63.494 grad(E)=0.281 E(BOND)=42.284 E(ANGL)=26.263 | | E(DIHE)=11.884 E(IMPR)=8.579 E(VDW )=29.958 E(ELEC)=70.728 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=8.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1985.056 E(kin)=7422.535 temperature=500.729 | | Etotal =-9407.591 grad(E)=34.882 E(BOND)=2326.240 E(ANGL)=2036.499 | | E(DIHE)=1554.072 E(IMPR)=170.810 E(VDW )=626.134 E(ELEC)=-16174.267 | | E(HARM)=0.000 E(CDIH)=14.223 E(NCS )=0.000 E(NOE )=38.697 | | 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 1000 steps ----------------------- | E(kin)+E(total)=535.941 E(kin)=52.524 temperature=3.543 | | Etotal =532.908 grad(E)=0.698 E(BOND)=81.488 E(ANGL)=47.427 | | E(DIHE)=94.088 E(IMPR)=18.074 E(VDW )=92.261 E(ELEC)=365.195 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=7.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2444.755 E(kin)=7444.097 temperature=502.184 | | Etotal =-9888.852 grad(E)=34.292 E(BOND)=2276.256 E(ANGL)=2067.508 | | E(DIHE)=1491.438 E(IMPR)=170.430 E(VDW )=467.496 E(ELEC)=-16430.650 | | E(HARM)=0.000 E(CDIH)=22.471 E(NCS )=0.000 E(NOE )=46.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2507.505 E(kin)=7394.414 temperature=498.832 | | Etotal =-9901.919 grad(E)=34.265 E(BOND)=2256.287 E(ANGL)=2038.470 | | E(DIHE)=1496.911 E(IMPR)=180.058 E(VDW )=546.386 E(ELEC)=-16479.527 | | E(HARM)=0.000 E(CDIH)=14.792 E(NCS )=0.000 E(NOE )=44.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.068 E(kin)=43.460 temperature=2.932 | | Etotal =64.446 grad(E)=0.335 E(BOND)=29.908 E(ANGL)=40.087 | | E(DIHE)=14.590 E(IMPR)=8.501 E(VDW )=53.135 E(ELEC)=65.726 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=3.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2009.935 E(kin)=7421.196 temperature=500.639 | | Etotal =-9431.131 grad(E)=34.852 E(BOND)=2322.909 E(ANGL)=2036.593 | | E(DIHE)=1551.350 E(IMPR)=171.250 E(VDW )=622.336 E(ELEC)=-16188.803 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=38.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=534.858 E(kin)=52.471 temperature=3.540 | | Etotal =530.799 grad(E)=0.697 E(BOND)=81.170 E(ANGL)=47.105 | | E(DIHE)=92.679 E(IMPR)=17.844 E(VDW )=92.356 E(ELEC)=362.558 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=7.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2610.454 E(kin)=7443.215 temperature=502.124 | | Etotal =-10053.669 grad(E)=33.952 E(BOND)=2236.156 E(ANGL)=2023.373 | | E(DIHE)=1508.813 E(IMPR)=167.265 E(VDW )=566.573 E(ELEC)=-16619.259 | | E(HARM)=0.000 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=54.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.312 E(kin)=7431.697 temperature=501.347 | | Etotal =-10003.009 grad(E)=34.230 E(BOND)=2252.407 E(ANGL)=2042.603 | | E(DIHE)=1505.967 E(IMPR)=173.660 E(VDW )=516.650 E(ELEC)=-16553.055 | | E(HARM)=0.000 E(CDIH)=12.997 E(NCS )=0.000 E(NOE )=45.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.328 E(kin)=54.202 temperature=3.657 | | Etotal =54.426 grad(E)=0.317 E(BOND)=35.370 E(ANGL)=41.198 | | E(DIHE)=6.086 E(IMPR)=3.764 E(VDW )=44.137 E(ELEC)=63.282 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=4.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2035.452 E(kin)=7421.673 temperature=500.671 | | Etotal =-9457.125 grad(E)=34.824 E(BOND)=2319.705 E(ANGL)=2036.866 | | E(DIHE)=1549.287 E(IMPR)=171.360 E(VDW )=617.532 E(ELEC)=-16205.360 | | E(HARM)=0.000 E(CDIH)=14.193 E(NCS )=0.000 E(NOE )=39.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=535.580 E(kin)=52.597 temperature=3.548 | | Etotal =532.226 grad(E)=0.697 E(BOND)=81.004 E(ANGL)=46.869 | | E(DIHE)=91.049 E(IMPR)=17.460 E(VDW )=93.354 E(ELEC)=362.508 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=7.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2596.972 E(kin)=7354.949 temperature=496.170 | | Etotal =-9951.921 grad(E)=34.672 E(BOND)=2292.387 E(ANGL)=2012.018 | | E(DIHE)=1495.131 E(IMPR)=162.144 E(VDW )=482.096 E(ELEC)=-16448.768 | | E(HARM)=0.000 E(CDIH)=11.840 E(NCS )=0.000 E(NOE )=41.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2545.061 E(kin)=7410.351 temperature=499.907 | | Etotal =-9955.412 grad(E)=34.246 E(BOND)=2242.866 E(ANGL)=2002.678 | | E(DIHE)=1512.289 E(IMPR)=162.901 E(VDW )=496.631 E(ELEC)=-16430.153 | | E(HARM)=0.000 E(CDIH)=13.535 E(NCS )=0.000 E(NOE )=43.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.292 E(kin)=51.289 temperature=3.460 | | Etotal =59.861 grad(E)=0.248 E(BOND)=39.774 E(ANGL)=41.431 | | E(DIHE)=11.045 E(IMPR)=2.435 E(VDW )=58.140 E(ELEC)=68.166 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=6.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2057.609 E(kin)=7421.181 temperature=500.638 | | Etotal =-9478.790 grad(E)=34.799 E(BOND)=2316.364 E(ANGL)=2035.380 | | E(DIHE)=1547.679 E(IMPR)=170.992 E(VDW )=612.276 E(ELEC)=-16215.134 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=39.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=534.083 E(kin)=52.591 temperature=3.548 | | Etotal =530.501 grad(E)=0.693 E(BOND)=81.183 E(ANGL)=47.164 | | E(DIHE)=89.397 E(IMPR)=17.170 E(VDW )=95.347 E(ELEC)=357.774 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=7.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2535.098 E(kin)=7372.450 temperature=497.350 | | Etotal =-9907.548 grad(E)=34.447 E(BOND)=2238.617 E(ANGL)=2122.135 | | E(DIHE)=1490.404 E(IMPR)=169.496 E(VDW )=449.487 E(ELEC)=-16437.447 | | E(HARM)=0.000 E(CDIH)=8.694 E(NCS )=0.000 E(NOE )=51.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2511.340 E(kin)=7403.326 temperature=499.433 | | Etotal =-9914.666 grad(E)=34.311 E(BOND)=2247.230 E(ANGL)=2023.055 | | E(DIHE)=1498.565 E(IMPR)=160.162 E(VDW )=488.252 E(ELEC)=-16395.304 | | E(HARM)=0.000 E(CDIH)=11.483 E(NCS )=0.000 E(NOE )=51.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.102 E(kin)=50.575 temperature=3.412 | | Etotal =52.252 grad(E)=0.264 E(BOND)=32.133 E(ANGL)=35.975 | | E(DIHE)=9.757 E(IMPR)=5.004 E(VDW )=27.833 E(ELEC)=37.323 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=4.515 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2076.514 E(kin)=7420.437 temperature=500.588 | | Etotal =-9496.951 grad(E)=34.779 E(BOND)=2313.483 E(ANGL)=2034.866 | | E(DIHE)=1545.632 E(IMPR)=170.541 E(VDW )=607.108 E(ELEC)=-16222.641 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=40.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=530.701 E(kin)=52.630 temperature=3.550 | | Etotal =526.692 grad(E)=0.688 E(BOND)=80.931 E(ANGL)=46.816 | | E(DIHE)=88.086 E(IMPR)=16.978 E(VDW )=96.740 E(ELEC)=352.169 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=7.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2588.216 E(kin)=7407.856 temperature=499.739 | | Etotal =-9996.072 grad(E)=33.988 E(BOND)=2250.187 E(ANGL)=2042.503 | | E(DIHE)=1546.067 E(IMPR)=165.718 E(VDW )=588.987 E(ELEC)=-16638.536 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=34.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2601.830 E(kin)=7419.141 temperature=500.500 | | Etotal =-10020.971 grad(E)=34.186 E(BOND)=2248.971 E(ANGL)=2024.049 | | E(DIHE)=1507.825 E(IMPR)=160.912 E(VDW )=542.752 E(ELEC)=-16562.534 | | E(HARM)=0.000 E(CDIH)=15.651 E(NCS )=0.000 E(NOE )=41.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.904 E(kin)=49.307 temperature=3.326 | | Etotal =59.737 grad(E)=0.396 E(BOND)=33.188 E(ANGL)=36.716 | | E(DIHE)=20.637 E(IMPR)=8.453 E(VDW )=65.272 E(ELEC)=88.257 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=6.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2097.527 E(kin)=7420.385 temperature=500.584 | | Etotal =-9517.912 grad(E)=34.755 E(BOND)=2310.903 E(ANGL)=2034.434 | | E(DIHE)=1544.120 E(IMPR)=170.156 E(VDW )=604.534 E(ELEC)=-16236.236 | | E(HARM)=0.000 E(CDIH)=14.117 E(NCS )=0.000 E(NOE )=40.062 | | 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 1250 steps ----------------------- | E(kin)+E(total)=530.140 E(kin)=52.502 temperature=3.542 | | Etotal =526.304 grad(E)=0.688 E(BOND)=80.571 E(ANGL)=46.503 | | E(DIHE)=86.722 E(IMPR)=16.827 E(VDW )=96.508 E(ELEC)=351.866 | | E(HARM)=0.000 E(CDIH)=4.678 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 605900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2662.199 E(kin)=7421.047 temperature=500.629 | | Etotal =-10083.246 grad(E)=33.884 E(BOND)=2227.581 E(ANGL)=2011.128 | | E(DIHE)=1490.730 E(IMPR)=163.270 E(VDW )=482.268 E(ELEC)=-16504.929 | | E(HARM)=0.000 E(CDIH)=14.008 E(NCS )=0.000 E(NOE )=32.697 | | 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)=-2581.017 E(kin)=7420.718 temperature=500.607 | | Etotal =-10001.735 grad(E)=34.223 E(BOND)=2256.677 E(ANGL)=2028.977 | | E(DIHE)=1517.690 E(IMPR)=165.877 E(VDW )=540.365 E(ELEC)=-16564.373 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=39.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.080 E(kin)=37.477 temperature=2.528 | | Etotal =59.103 grad(E)=0.297 E(BOND)=31.864 E(ANGL)=27.531 | | E(DIHE)=18.318 E(IMPR)=3.093 E(VDW )=63.677 E(ELEC)=33.648 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=4.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2116.123 E(kin)=7420.398 temperature=500.585 | | Etotal =-9536.521 grad(E)=34.735 E(BOND)=2308.817 E(ANGL)=2034.224 | | E(DIHE)=1543.103 E(IMPR)=169.991 E(VDW )=602.066 E(ELEC)=-16248.857 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=40.022 | | E(COUP)=0.000 E(CARB)=0.000 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)=528.148 E(kin)=52.004 temperature=3.508 | | Etotal =524.531 grad(E)=0.685 E(BOND)=79.937 E(ANGL)=45.930 | | E(DIHE)=85.265 E(IMPR)=16.532 E(VDW )=96.249 E(ELEC)=350.819 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=7.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2672.700 E(kin)=7385.390 temperature=498.223 | | Etotal =-10058.091 grad(E)=34.022 E(BOND)=2283.361 E(ANGL)=1997.521 | | E(DIHE)=1507.445 E(IMPR)=180.614 E(VDW )=531.637 E(ELEC)=-16607.522 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=35.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.606 E(kin)=7413.032 temperature=500.088 | | Etotal =-10067.638 grad(E)=34.135 E(BOND)=2250.211 E(ANGL)=2004.414 | | E(DIHE)=1502.884 E(IMPR)=165.894 E(VDW )=530.872 E(ELEC)=-16577.971 | | E(HARM)=0.000 E(CDIH)=17.053 E(NCS )=0.000 E(NOE )=39.005 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.263 E(kin)=31.602 temperature=2.132 | | Etotal =35.539 grad(E)=0.165 E(BOND)=26.176 E(ANGL)=29.019 | | E(DIHE)=6.093 E(IMPR)=6.160 E(VDW )=40.814 E(ELEC)=51.865 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=7.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2136.067 E(kin)=7420.125 temperature=500.567 | | Etotal =-9556.192 grad(E)=34.712 E(BOND)=2306.647 E(ANGL)=2033.120 | | E(DIHE)=1541.614 E(IMPR)=169.839 E(VDW )=599.429 E(ELEC)=-16261.046 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=39.985 | | E(COUP)=0.000 E(CARB)=0.000 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)=528.172 E(kin)=51.412 temperature=3.468 | | Etotal =524.453 grad(E)=0.683 E(BOND)=79.379 E(ANGL)=45.764 | | E(DIHE)=84.023 E(IMPR)=16.285 E(VDW )=95.724 E(ELEC)=349.969 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=7.615 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2724.741 E(kin)=7358.245 temperature=496.392 | | Etotal =-10082.986 grad(E)=34.265 E(BOND)=2184.140 E(ANGL)=2007.921 | | E(DIHE)=1521.372 E(IMPR)=170.889 E(VDW )=497.846 E(ELEC)=-16508.323 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=35.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2720.903 E(kin)=7417.950 temperature=500.420 | | Etotal =-10138.853 grad(E)=33.991 E(BOND)=2229.578 E(ANGL)=2021.326 | | E(DIHE)=1498.888 E(IMPR)=172.687 E(VDW )=552.406 E(ELEC)=-16664.487 | | E(HARM)=0.000 E(CDIH)=12.706 E(NCS )=0.000 E(NOE )=38.042 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.294 E(kin)=50.100 temperature=3.380 | | Etotal =54.541 grad(E)=0.228 E(BOND)=38.516 E(ANGL)=40.351 | | E(DIHE)=7.950 E(IMPR)=5.679 E(VDW )=30.579 E(ELEC)=53.640 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=4.802 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2156.954 E(kin)=7420.047 temperature=500.561 | | Etotal =-9577.001 grad(E)=34.687 E(BOND)=2303.894 E(ANGL)=2032.698 | | E(DIHE)=1540.088 E(IMPR)=169.941 E(VDW )=597.750 E(ELEC)=-16275.455 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=39.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=529.933 E(kin)=51.367 temperature=3.465 | | Etotal =526.332 grad(E)=0.685 E(BOND)=79.584 E(ANGL)=45.634 | | E(DIHE)=82.903 E(IMPR)=16.036 E(VDW )=94.580 E(ELEC)=351.869 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=7.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2723.927 E(kin)=7329.861 temperature=494.477 | | Etotal =-10053.788 grad(E)=34.134 E(BOND)=2213.838 E(ANGL)=1989.768 | | E(DIHE)=1483.140 E(IMPR)=171.843 E(VDW )=526.319 E(ELEC)=-16479.161 | | E(HARM)=0.000 E(CDIH)=10.209 E(NCS )=0.000 E(NOE )=30.256 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2729.188 E(kin)=7411.484 temperature=499.984 | | Etotal =-10140.671 grad(E)=33.923 E(BOND)=2221.807 E(ANGL)=2009.267 | | E(DIHE)=1494.186 E(IMPR)=165.644 E(VDW )=447.925 E(ELEC)=-16528.043 | | E(HARM)=0.000 E(CDIH)=10.471 E(NCS )=0.000 E(NOE )=38.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.977 E(kin)=58.085 temperature=3.918 | | Etotal =72.403 grad(E)=0.229 E(BOND)=31.788 E(ANGL)=35.799 | | E(DIHE)=16.250 E(IMPR)=2.927 E(VDW )=56.790 E(ELEC)=52.924 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=7.920 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2176.686 E(kin)=7419.752 temperature=500.541 | | Etotal =-9596.438 grad(E)=34.660 E(BOND)=2301.063 E(ANGL)=2031.890 | | E(DIHE)=1538.505 E(IMPR)=169.793 E(VDW )=592.583 E(ELEC)=-16284.165 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=39.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=531.165 E(kin)=51.637 temperature=3.483 | | Etotal =527.477 grad(E)=0.689 E(BOND)=79.840 E(ANGL)=45.532 | | E(DIHE)=81.946 E(IMPR)=15.786 E(VDW )=97.445 E(ELEC)=348.946 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=7.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2723.739 E(kin)=7383.042 temperature=498.065 | | Etotal =-10106.781 grad(E)=34.165 E(BOND)=2219.595 E(ANGL)=2069.259 | | E(DIHE)=1490.076 E(IMPR)=168.060 E(VDW )=451.259 E(ELEC)=-16548.042 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=33.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2688.915 E(kin)=7412.700 temperature=500.066 | | Etotal =-10101.615 grad(E)=33.945 E(BOND)=2224.987 E(ANGL)=1995.827 | | E(DIHE)=1480.787 E(IMPR)=162.274 E(VDW )=457.033 E(ELEC)=-16475.937 | | E(HARM)=0.000 E(CDIH)=10.244 E(NCS )=0.000 E(NOE )=43.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.843 E(kin)=42.449 temperature=2.864 | | Etotal =44.117 grad(E)=0.233 E(BOND)=34.717 E(ANGL)=28.236 | | E(DIHE)=6.183 E(IMPR)=9.410 E(VDW )=26.106 E(ELEC)=48.328 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=10.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2193.760 E(kin)=7419.517 temperature=500.526 | | Etotal =-9613.277 grad(E)=34.636 E(BOND)=2298.528 E(ANGL)=2030.688 | | E(DIHE)=1536.581 E(IMPR)=169.542 E(VDW )=588.065 E(ELEC)=-16290.557 | | E(HARM)=0.000 E(CDIH)=13.914 E(NCS )=0.000 E(NOE )=39.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=530.280 E(kin)=51.373 temperature=3.466 | | Etotal =526.541 grad(E)=0.690 E(BOND)=79.929 E(ANGL)=45.525 | | E(DIHE)=81.240 E(IMPR)=15.674 E(VDW )=98.964 E(ELEC)=344.917 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=7.686 | | 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 605535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2601.913 E(kin)=7479.283 temperature=504.557 | | Etotal =-10081.195 grad(E)=34.043 E(BOND)=2249.968 E(ANGL)=2067.927 | | E(DIHE)=1488.739 E(IMPR)=163.593 E(VDW )=565.003 E(ELEC)=-16661.930 | | E(HARM)=0.000 E(CDIH)=9.896 E(NCS )=0.000 E(NOE )=35.608 | | 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)=-2656.018 E(kin)=7399.314 temperature=499.163 | | Etotal =-10055.332 grad(E)=34.047 E(BOND)=2231.825 E(ANGL)=2054.476 | | E(DIHE)=1493.196 E(IMPR)=165.275 E(VDW )=530.223 E(ELEC)=-16580.709 | | E(HARM)=0.000 E(CDIH)=12.889 E(NCS )=0.000 E(NOE )=37.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.110 E(kin)=42.977 temperature=2.899 | | Etotal =56.788 grad(E)=0.267 E(BOND)=35.803 E(ANGL)=28.862 | | E(DIHE)=7.093 E(IMPR)=3.159 E(VDW )=39.263 E(ELEC)=37.112 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=4.898 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2208.672 E(kin)=7418.865 temperature=500.482 | | Etotal =-9627.537 grad(E)=34.617 E(BOND)=2296.376 E(ANGL)=2031.456 | | E(DIHE)=1535.182 E(IMPR)=169.405 E(VDW )=586.199 E(ELEC)=-16299.917 | | E(HARM)=0.000 E(CDIH)=13.881 E(NCS )=0.000 E(NOE )=39.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=528.074 E(kin)=51.248 temperature=3.457 | | Etotal =523.934 grad(E)=0.689 E(BOND)=79.767 E(ANGL)=45.279 | | E(DIHE)=80.296 E(IMPR)=15.448 E(VDW )=98.143 E(ELEC)=343.224 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=7.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2685.789 E(kin)=7447.124 temperature=502.388 | | Etotal =-10132.914 grad(E)=33.709 E(BOND)=2184.031 E(ANGL)=2047.354 | | E(DIHE)=1479.530 E(IMPR)=160.206 E(VDW )=497.485 E(ELEC)=-16558.255 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=48.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2702.915 E(kin)=7419.682 temperature=500.537 | | Etotal =-10122.598 grad(E)=34.000 E(BOND)=2236.611 E(ANGL)=1996.178 | | E(DIHE)=1493.506 E(IMPR)=164.367 E(VDW )=580.654 E(ELEC)=-16649.347 | | E(HARM)=0.000 E(CDIH)=13.339 E(NCS )=0.000 E(NOE )=42.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.771 E(kin)=40.430 temperature=2.727 | | Etotal =44.658 grad(E)=0.215 E(BOND)=30.584 E(ANGL)=38.793 | | E(DIHE)=8.150 E(IMPR)=4.734 E(VDW )=28.524 E(ELEC)=56.273 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=7.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2224.117 E(kin)=7418.891 temperature=500.483 | | Etotal =-9643.008 grad(E)=34.598 E(BOND)=2294.508 E(ANGL)=2030.353 | | E(DIHE)=1533.879 E(IMPR)=169.247 E(VDW )=586.026 E(ELEC)=-16310.837 | | E(HARM)=0.000 E(CDIH)=13.864 E(NCS )=0.000 E(NOE )=39.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=526.868 E(kin)=50.945 temperature=3.437 | | Etotal =522.886 grad(E)=0.688 E(BOND)=79.380 E(ANGL)=45.507 | | E(DIHE)=79.376 E(IMPR)=15.252 E(VDW )=96.734 E(ELEC)=343.390 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=7.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2684.008 E(kin)=7416.783 temperature=500.341 | | Etotal =-10100.791 grad(E)=33.993 E(BOND)=2229.355 E(ANGL)=2031.687 | | E(DIHE)=1495.304 E(IMPR)=161.963 E(VDW )=577.926 E(ELEC)=-16632.716 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=25.701 | | 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)=-2726.110 E(kin)=7411.335 temperature=499.974 | | Etotal =-10137.444 grad(E)=33.989 E(BOND)=2236.233 E(ANGL)=2018.404 | | E(DIHE)=1493.460 E(IMPR)=164.975 E(VDW )=530.772 E(ELEC)=-16632.761 | | E(HARM)=0.000 E(CDIH)=13.351 E(NCS )=0.000 E(NOE )=38.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.312 E(kin)=39.416 temperature=2.659 | | Etotal =44.468 grad(E)=0.317 E(BOND)=31.677 E(ANGL)=34.076 | | E(DIHE)=5.983 E(IMPR)=8.185 E(VDW )=49.218 E(ELEC)=64.313 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=8.017 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2239.329 E(kin)=7418.662 temperature=500.468 | | Etotal =-9657.991 grad(E)=34.580 E(BOND)=2292.742 E(ANGL)=2029.991 | | E(DIHE)=1532.654 E(IMPR)=169.118 E(VDW )=584.352 E(ELEC)=-16320.592 | | E(HARM)=0.000 E(CDIH)=13.848 E(NCS )=0.000 E(NOE )=39.896 | | E(COUP)=0.000 E(CARB)=0.000 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)=525.925 E(kin)=50.651 temperature=3.417 | | Etotal =521.889 grad(E)=0.687 E(BOND)=78.997 E(ANGL)=45.249 | | E(DIHE)=78.478 E(IMPR)=15.105 E(VDW )=96.109 E(ELEC)=342.803 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=7.650 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2612.427 E(kin)=7427.034 temperature=501.033 | | Etotal =-10039.461 grad(E)=34.070 E(BOND)=2187.159 E(ANGL)=2001.839 | | E(DIHE)=1507.305 E(IMPR)=176.315 E(VDW )=481.146 E(ELEC)=-16453.067 | | E(HARM)=0.000 E(CDIH)=13.365 E(NCS )=0.000 E(NOE )=46.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2679.937 E(kin)=7403.502 temperature=499.445 | | Etotal =-10083.440 grad(E)=34.041 E(BOND)=2231.737 E(ANGL)=1984.106 | | E(DIHE)=1486.033 E(IMPR)=171.130 E(VDW )=484.354 E(ELEC)=-16493.627 | | E(HARM)=0.000 E(CDIH)=14.229 E(NCS )=0.000 E(NOE )=38.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.212 E(kin)=38.097 temperature=2.570 | | Etotal =56.923 grad(E)=0.198 E(BOND)=34.712 E(ANGL)=29.116 | | E(DIHE)=9.489 E(IMPR)=3.328 E(VDW )=26.944 E(ELEC)=53.414 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=5.862 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2252.288 E(kin)=7418.216 temperature=500.438 | | Etotal =-9670.504 grad(E)=34.564 E(BOND)=2290.948 E(ANGL)=2028.642 | | E(DIHE)=1531.283 E(IMPR)=169.177 E(VDW )=581.410 E(ELEC)=-16325.681 | | E(HARM)=0.000 E(CDIH)=13.859 E(NCS )=0.000 E(NOE )=39.858 | | 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 1700 steps ----------------------- | E(kin)+E(total)=523.497 E(kin)=50.391 temperature=3.399 | | Etotal =519.249 grad(E)=0.684 E(BOND)=78.731 E(ANGL)=45.522 | | E(DIHE)=77.732 E(IMPR)=14.896 E(VDW )=96.292 E(ELEC)=339.111 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=7.606 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2575.141 E(kin)=7336.334 temperature=494.914 | | Etotal =-9911.475 grad(E)=34.478 E(BOND)=2271.642 E(ANGL)=2002.764 | | E(DIHE)=1484.986 E(IMPR)=161.753 E(VDW )=444.163 E(ELEC)=-16335.245 | | E(HARM)=0.000 E(CDIH)=17.813 E(NCS )=0.000 E(NOE )=40.649 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2583.405 E(kin)=7405.828 temperature=499.602 | | Etotal =-9989.233 grad(E)=34.229 E(BOND)=2253.658 E(ANGL)=1977.079 | | E(DIHE)=1495.361 E(IMPR)=165.684 E(VDW )=477.289 E(ELEC)=-16407.584 | | E(HARM)=0.000 E(CDIH)=13.619 E(NCS )=0.000 E(NOE )=35.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.926 E(kin)=29.350 temperature=1.980 | | Etotal =29.027 grad(E)=0.151 E(BOND)=27.277 E(ANGL)=23.353 | | E(DIHE)=6.408 E(IMPR)=8.370 E(VDW )=28.232 E(ELEC)=42.194 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=5.433 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2261.748 E(kin)=7417.862 temperature=500.414 | | Etotal =-9679.610 grad(E)=34.554 E(BOND)=2289.883 E(ANGL)=2027.168 | | E(DIHE)=1530.257 E(IMPR)=169.077 E(VDW )=578.436 E(ELEC)=-16328.021 | | E(HARM)=0.000 E(CDIH)=13.852 E(NCS )=0.000 E(NOE )=39.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=518.910 E(kin)=49.956 temperature=3.370 | | Etotal =514.549 grad(E)=0.677 E(BOND)=77.983 E(ANGL)=45.853 | | E(DIHE)=76.855 E(IMPR)=14.761 E(VDW )=96.596 E(ELEC)=334.586 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=7.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2613.025 E(kin)=7413.325 temperature=500.108 | | Etotal =-10026.350 grad(E)=34.008 E(BOND)=2218.604 E(ANGL)=1984.848 | | E(DIHE)=1478.339 E(IMPR)=160.799 E(VDW )=352.236 E(ELEC)=-16271.892 | | E(HARM)=0.000 E(CDIH)=16.818 E(NCS )=0.000 E(NOE )=33.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2540.058 E(kin)=7417.183 temperature=500.368 | | Etotal =-9957.241 grad(E)=34.256 E(BOND)=2248.019 E(ANGL)=2010.988 | | E(DIHE)=1477.696 E(IMPR)=160.276 E(VDW )=433.596 E(ELEC)=-16335.764 | | E(HARM)=0.000 E(CDIH)=14.773 E(NCS )=0.000 E(NOE )=33.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.548 E(kin)=38.159 temperature=2.574 | | Etotal =55.976 grad(E)=0.143 E(BOND)=24.688 E(ANGL)=31.484 | | E(DIHE)=5.639 E(IMPR)=4.401 E(VDW )=50.556 E(ELEC)=30.414 | | E(HARM)=0.000 E(CDIH)=5.265 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 1800 steps ----------------------------- | E(kin)+E(total)=-2269.479 E(kin)=7417.843 temperature=500.413 | | Etotal =-9687.322 grad(E)=34.546 E(BOND)=2288.720 E(ANGL)=2026.719 | | E(DIHE)=1528.797 E(IMPR)=168.833 E(VDW )=574.412 E(ELEC)=-16328.236 | | E(HARM)=0.000 E(CDIH)=13.878 E(NCS )=0.000 E(NOE )=39.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=513.735 E(kin)=49.666 temperature=3.351 | | Etotal =509.484 grad(E)=0.670 E(BOND)=77.309 E(ANGL)=45.592 | | E(DIHE)=76.276 E(IMPR)=14.645 E(VDW )=98.535 E(ELEC)=329.947 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=7.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2453.774 E(kin)=7401.880 temperature=499.336 | | Etotal =-9855.653 grad(E)=34.399 E(BOND)=2281.865 E(ANGL)=2065.604 | | E(DIHE)=1493.501 E(IMPR)=168.669 E(VDW )=415.913 E(ELEC)=-16337.487 | | E(HARM)=0.000 E(CDIH)=22.441 E(NCS )=0.000 E(NOE )=33.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2502.333 E(kin)=7392.548 temperature=498.706 | | Etotal =-9894.881 grad(E)=34.286 E(BOND)=2253.751 E(ANGL)=1999.090 | | E(DIHE)=1471.194 E(IMPR)=172.694 E(VDW )=402.548 E(ELEC)=-16247.644 | | E(HARM)=0.000 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=39.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.272 E(kin)=34.160 temperature=2.304 | | Etotal =59.668 grad(E)=0.134 E(BOND)=29.275 E(ANGL)=43.091 | | E(DIHE)=11.269 E(IMPR)=9.253 E(VDW )=21.321 E(ELEC)=36.643 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=5.313 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2275.773 E(kin)=7417.160 temperature=500.367 | | Etotal =-9692.932 grad(E)=34.539 E(BOND)=2287.775 E(ANGL)=2025.972 | | E(DIHE)=1527.240 E(IMPR)=168.937 E(VDW )=569.767 E(ELEC)=-16326.058 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=39.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=508.253 E(kin)=49.482 temperature=3.338 | | Etotal =503.774 grad(E)=0.662 E(BOND)=76.619 E(ANGL)=45.746 | | E(DIHE)=75.839 E(IMPR)=14.539 E(VDW )=101.172 E(ELEC)=325.776 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=7.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2481.360 E(kin)=7464.989 temperature=503.593 | | Etotal =-9946.350 grad(E)=34.209 E(BOND)=2307.971 E(ANGL)=2039.375 | | E(DIHE)=1465.777 E(IMPR)=163.761 E(VDW )=480.783 E(ELEC)=-16450.115 | | E(HARM)=0.000 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=37.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2479.057 E(kin)=7416.070 temperature=500.293 | | Etotal =-9895.127 grad(E)=34.357 E(BOND)=2275.454 E(ANGL)=2022.794 | | E(DIHE)=1492.571 E(IMPR)=168.022 E(VDW )=458.792 E(ELEC)=-16363.747 | | E(HARM)=0.000 E(CDIH)=14.165 E(NCS )=0.000 E(NOE )=36.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.760 E(kin)=34.190 temperature=2.306 | | Etotal =36.225 grad(E)=0.181 E(BOND)=28.463 E(ANGL)=35.335 | | E(DIHE)=11.925 E(IMPR)=2.330 E(VDW )=16.966 E(ELEC)=36.447 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=2.446 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2281.122 E(kin)=7417.131 temperature=500.365 | | Etotal =-9698.253 grad(E)=34.534 E(BOND)=2287.450 E(ANGL)=2025.889 | | E(DIHE)=1526.328 E(IMPR)=168.913 E(VDW )=566.847 E(ELEC)=-16327.050 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=39.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=502.586 E(kin)=49.141 temperature=3.315 | | Etotal =498.188 grad(E)=0.655 E(BOND)=75.771 E(ANGL)=45.506 | | E(DIHE)=75.065 E(IMPR)=14.352 E(VDW )=101.438 E(ELEC)=321.572 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=7.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2508.620 E(kin)=7450.068 temperature=502.587 | | Etotal =-9958.687 grad(E)=34.136 E(BOND)=2289.420 E(ANGL)=2048.854 | | E(DIHE)=1471.003 E(IMPR)=171.348 E(VDW )=329.520 E(ELEC)=-16323.281 | | E(HARM)=0.000 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=45.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.132 E(kin)=7414.595 temperature=500.194 | | Etotal =-9918.726 grad(E)=34.365 E(BOND)=2276.416 E(ANGL)=2014.074 | | E(DIHE)=1460.973 E(IMPR)=175.654 E(VDW )=409.605 E(ELEC)=-16310.944 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=42.101 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.336 E(kin)=46.184 temperature=3.116 | | Etotal =56.197 grad(E)=0.268 E(BOND)=38.420 E(ANGL)=30.672 | | E(DIHE)=7.068 E(IMPR)=7.511 E(VDW )=54.158 E(ELEC)=71.936 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=3.130 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2286.840 E(kin)=7417.066 temperature=500.360 | | Etotal =-9703.906 grad(E)=34.530 E(BOND)=2287.167 E(ANGL)=2025.586 | | E(DIHE)=1524.652 E(IMPR)=169.086 E(VDW )=562.815 E(ELEC)=-16326.637 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=39.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=497.388 E(kin)=49.069 temperature=3.310 | | Etotal =493.075 grad(E)=0.648 E(BOND)=75.066 E(ANGL)=45.225 | | E(DIHE)=74.821 E(IMPR)=14.258 E(VDW )=103.531 E(ELEC)=317.642 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=7.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2532.598 E(kin)=7400.594 temperature=499.249 | | Etotal =-9933.192 grad(E)=34.115 E(BOND)=2253.950 E(ANGL)=1942.567 | | E(DIHE)=1486.738 E(IMPR)=155.174 E(VDW )=457.001 E(ELEC)=-16291.141 | | E(HARM)=0.000 E(CDIH)=17.331 E(NCS )=0.000 E(NOE )=45.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2534.178 E(kin)=7413.942 temperature=500.150 | | Etotal =-9948.120 grad(E)=34.326 E(BOND)=2276.740 E(ANGL)=2024.366 | | E(DIHE)=1473.395 E(IMPR)=170.932 E(VDW )=430.385 E(ELEC)=-16376.178 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=40.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.921 E(kin)=40.538 temperature=2.735 | | Etotal =43.176 grad(E)=0.280 E(BOND)=37.919 E(ANGL)=51.549 | | E(DIHE)=9.515 E(IMPR)=6.676 E(VDW )=38.539 E(ELEC)=57.946 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=4.211 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2293.024 E(kin)=7416.988 temperature=500.355 | | Etotal =-9710.011 grad(E)=34.525 E(BOND)=2286.907 E(ANGL)=2025.555 | | E(DIHE)=1523.370 E(IMPR)=169.132 E(VDW )=559.504 E(ELEC)=-16327.876 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=39.564 | | 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 2000 steps ----------------------- | E(kin)+E(total)=492.658 E(kin)=48.876 temperature=3.297 | | Etotal =488.411 grad(E)=0.642 E(BOND)=74.382 E(ANGL)=45.394 | | E(DIHE)=74.327 E(IMPR)=14.121 E(VDW )=104.476 E(ELEC)=313.875 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=7.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4973 SELRPN: 0 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.03103 0.01421 -0.02894 ang. mom. [amu A/ps] : 46173.72461 185037.73745 38142.31195 kin. ener. [Kcal/mol] : 0.59512 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 12382 exclusions, 4145 interactions(1-4) and 8237 GB exclusions NBONDS: found 599291 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)=-1409.378 E(kin)=7454.352 temperature=502.876 | | Etotal =-8863.730 grad(E)=33.717 E(BOND)=2215.334 E(ANGL)=1997.415 | | E(DIHE)=2477.897 E(IMPR)=217.243 E(VDW )=457.001 E(ELEC)=-16291.141 | | E(HARM)=0.000 E(CDIH)=17.331 E(NCS )=0.000 E(NOE )=45.189 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1639.335 E(kin)=7467.858 temperature=503.787 | | Etotal =-9107.193 grad(E)=34.302 E(BOND)=2260.529 E(ANGL)=2074.483 | | E(DIHE)=2302.798 E(IMPR)=201.870 E(VDW )=406.892 E(ELEC)=-16421.553 | | E(HARM)=0.000 E(CDIH)=19.298 E(NCS )=0.000 E(NOE )=48.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1464.371 E(kin)=7442.408 temperature=502.070 | | Etotal =-8906.779 grad(E)=34.990 E(BOND)=2280.256 E(ANGL)=2118.732 | | E(DIHE)=2347.170 E(IMPR)=216.693 E(VDW )=438.900 E(ELEC)=-16363.136 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=41.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.604 E(kin)=73.554 temperature=4.962 | | Etotal =127.648 grad(E)=0.647 E(BOND)=46.475 E(ANGL)=58.339 | | E(DIHE)=45.587 E(IMPR)=11.118 E(VDW )=34.129 E(ELEC)=54.322 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=3.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1480.346 E(kin)=7449.526 temperature=502.550 | | Etotal =-8929.872 grad(E)=35.132 E(BOND)=2274.123 E(ANGL)=2078.336 | | E(DIHE)=2336.104 E(IMPR)=214.905 E(VDW )=410.918 E(ELEC)=-16288.800 | | E(HARM)=0.000 E(CDIH)=15.345 E(NCS )=0.000 E(NOE )=29.197 | | 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)=-1551.616 E(kin)=7393.660 temperature=498.781 | | Etotal =-8945.276 grad(E)=34.974 E(BOND)=2276.493 E(ANGL)=2107.724 | | E(DIHE)=2333.452 E(IMPR)=203.734 E(VDW )=469.599 E(ELEC)=-16389.800 | | E(HARM)=0.000 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=40.272 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.409 E(kin)=39.248 temperature=2.648 | | Etotal =64.218 grad(E)=0.260 E(BOND)=35.703 E(ANGL)=32.237 | | E(DIHE)=25.096 E(IMPR)=7.622 E(VDW )=26.668 E(ELEC)=41.544 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1507.993 E(kin)=7418.034 temperature=500.426 | | Etotal =-8926.028 grad(E)=34.982 E(BOND)=2278.374 E(ANGL)=2113.228 | | E(DIHE)=2340.311 E(IMPR)=210.213 E(VDW )=454.249 E(ELEC)=-16376.468 | | E(HARM)=0.000 E(CDIH)=13.197 E(NCS )=0.000 E(NOE )=40.868 | | E(COUP)=0.000 E(CARB)=0.000 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)=86.465 E(kin)=63.792 temperature=4.303 | | Etotal =102.857 grad(E)=0.493 E(BOND)=41.483 E(ANGL)=47.451 | | E(DIHE)=37.431 E(IMPR)=11.526 E(VDW )=34.258 E(ELEC)=50.161 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=4.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1575.940 E(kin)=7392.607 temperature=498.710 | | Etotal =-8968.548 grad(E)=34.811 E(BOND)=2239.578 E(ANGL)=2044.955 | | E(DIHE)=2311.124 E(IMPR)=207.588 E(VDW )=444.682 E(ELEC)=-16266.920 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=35.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1536.216 E(kin)=7421.411 temperature=500.653 | | Etotal =-8957.627 grad(E)=34.973 E(BOND)=2271.020 E(ANGL)=2075.236 | | E(DIHE)=2306.285 E(IMPR)=206.081 E(VDW )=435.166 E(ELEC)=-16304.673 | | E(HARM)=0.000 E(CDIH)=14.179 E(NCS )=0.000 E(NOE )=39.079 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.213 E(kin)=35.415 temperature=2.389 | | Etotal =47.683 grad(E)=0.143 E(BOND)=35.246 E(ANGL)=35.158 | | E(DIHE)=12.878 E(IMPR)=6.133 E(VDW )=39.300 E(ELEC)=50.337 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1517.401 E(kin)=7419.160 temperature=500.502 | | Etotal =-8936.561 grad(E)=34.979 E(BOND)=2275.923 E(ANGL)=2100.564 | | E(DIHE)=2328.969 E(IMPR)=208.836 E(VDW )=447.888 E(ELEC)=-16352.536 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=40.272 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=74.985 E(kin)=55.978 temperature=3.776 | | Etotal =89.626 grad(E)=0.411 E(BOND)=39.665 E(ANGL)=47.264 | | E(DIHE)=35.307 E(IMPR)=10.242 E(VDW )=37.123 E(ELEC)=60.560 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=4.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1611.930 E(kin)=7407.720 temperature=499.730 | | Etotal =-9019.650 grad(E)=34.777 E(BOND)=2256.991 E(ANGL)=2039.276 | | E(DIHE)=2280.057 E(IMPR)=205.457 E(VDW )=479.477 E(ELEC)=-16327.373 | | E(HARM)=0.000 E(CDIH)=13.358 E(NCS )=0.000 E(NOE )=33.107 | | 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)=-1567.729 E(kin)=7416.265 temperature=500.306 | | Etotal =-8983.994 grad(E)=34.906 E(BOND)=2267.876 E(ANGL)=2052.882 | | E(DIHE)=2309.788 E(IMPR)=198.657 E(VDW )=509.411 E(ELEC)=-16378.245 | | E(HARM)=0.000 E(CDIH)=12.334 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.377 E(kin)=42.654 temperature=2.877 | | Etotal =48.843 grad(E)=0.239 E(BOND)=46.025 E(ANGL)=35.016 | | E(DIHE)=19.978 E(IMPR)=5.894 E(VDW )=49.395 E(ELEC)=51.095 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=5.713 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1529.983 E(kin)=7418.436 temperature=500.453 | | Etotal =-8948.419 grad(E)=34.961 E(BOND)=2273.911 E(ANGL)=2088.644 | | E(DIHE)=2324.174 E(IMPR)=206.291 E(VDW )=463.269 E(ELEC)=-16358.963 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=41.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=69.574 E(kin)=52.977 temperature=3.574 | | Etotal =83.922 grad(E)=0.377 E(BOND)=41.493 E(ANGL)=49.073 | | E(DIHE)=33.222 E(IMPR)=10.333 E(VDW )=48.511 E(ELEC)=59.390 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=4.982 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.06189 -0.04458 -0.00211 ang. mom. [amu A/ps] : 288480.67688 237464.48211-158619.38828 kin. ener. [Kcal/mol] : 1.73009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-1925.061 E(kin)=7002.549 temperature=472.397 | | Etotal =-8927.610 grad(E)=34.278 E(BOND)=2213.652 E(ANGL)=2092.472 | | E(DIHE)=2280.057 E(IMPR)=287.640 E(VDW )=479.477 E(ELEC)=-16327.373 | | E(HARM)=0.000 E(CDIH)=13.358 E(NCS )=0.000 E(NOE )=33.107 | | 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 599526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2191.808 E(kin)=7034.806 temperature=474.573 | | Etotal =-9226.614 grad(E)=34.362 E(BOND)=2239.759 E(ANGL)=2005.359 | | E(DIHE)=2272.273 E(IMPR)=236.518 E(VDW )=574.676 E(ELEC)=-16607.526 | | E(HARM)=0.000 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=40.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2073.735 E(kin)=7075.622 temperature=477.326 | | Etotal =-9149.357 grad(E)=34.560 E(BOND)=2263.069 E(ANGL)=1982.742 | | E(DIHE)=2286.742 E(IMPR)=235.253 E(VDW )=527.631 E(ELEC)=-16496.253 | | E(HARM)=0.000 E(CDIH)=10.898 E(NCS )=0.000 E(NOE )=40.560 | | 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 50 steps ----------------------- | E(kin)+E(total)=119.202 E(kin)=63.481 temperature=4.282 | | Etotal =124.203 grad(E)=0.307 E(BOND)=58.502 E(ANGL)=50.785 | | E(DIHE)=13.848 E(IMPR)=14.618 E(VDW )=38.145 E(ELEC)=87.302 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=4.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2224.823 E(kin)=7154.440 temperature=482.643 | | Etotal =-9379.264 grad(E)=33.926 E(BOND)=2184.138 E(ANGL)=1962.800 | | E(DIHE)=2311.401 E(IMPR)=238.118 E(VDW )=375.299 E(ELEC)=-16498.347 | | E(HARM)=0.000 E(CDIH)=11.354 E(NCS )=0.000 E(NOE )=35.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.758 E(kin)=7047.803 temperature=475.450 | | Etotal =-9309.561 grad(E)=34.297 E(BOND)=2230.789 E(ANGL)=1976.534 | | E(DIHE)=2304.140 E(IMPR)=234.377 E(VDW )=490.405 E(ELEC)=-16595.729 | | E(HARM)=0.000 E(CDIH)=12.503 E(NCS )=0.000 E(NOE )=37.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.531 E(kin)=57.314 temperature=3.866 | | Etotal =60.760 grad(E)=0.244 E(BOND)=48.439 E(ANGL)=34.954 | | E(DIHE)=15.157 E(IMPR)=3.551 E(VDW )=43.745 E(ELEC)=65.600 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=5.148 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2167.747 E(kin)=7061.713 temperature=476.388 | | Etotal =-9229.459 grad(E)=34.428 E(BOND)=2246.929 E(ANGL)=1979.638 | | E(DIHE)=2295.441 E(IMPR)=234.815 E(VDW )=509.018 E(ELEC)=-16545.991 | | E(HARM)=0.000 E(CDIH)=11.701 E(NCS )=0.000 E(NOE )=38.990 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.476 E(kin)=62.055 temperature=4.186 | | Etotal =126.394 grad(E)=0.307 E(BOND)=56.080 E(ANGL)=43.704 | | E(DIHE)=16.924 E(IMPR)=10.646 E(VDW )=45.064 E(ELEC)=91.850 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=5.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2241.963 E(kin)=6978.271 temperature=470.759 | | Etotal =-9220.233 grad(E)=34.508 E(BOND)=2295.728 E(ANGL)=2010.921 | | E(DIHE)=2300.972 E(IMPR)=225.029 E(VDW )=433.675 E(ELEC)=-16542.775 | | E(HARM)=0.000 E(CDIH)=13.224 E(NCS )=0.000 E(NOE )=42.992 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2241.773 E(kin)=7040.549 temperature=474.960 | | Etotal =-9282.322 grad(E)=34.289 E(BOND)=2231.514 E(ANGL)=2019.970 | | E(DIHE)=2292.027 E(IMPR)=230.638 E(VDW )=451.866 E(ELEC)=-16558.254 | | E(HARM)=0.000 E(CDIH)=11.201 E(NCS )=0.000 E(NOE )=38.716 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.019 E(kin)=46.838 temperature=3.160 | | Etotal =50.242 grad(E)=0.363 E(BOND)=46.566 E(ANGL)=36.185 | | E(DIHE)=10.824 E(IMPR)=7.112 E(VDW )=48.962 E(ELEC)=42.823 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=5.284 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2192.422 E(kin)=7054.658 temperature=475.912 | | Etotal =-9247.080 grad(E)=34.382 E(BOND)=2241.791 E(ANGL)=1993.082 | | E(DIHE)=2294.303 E(IMPR)=233.423 E(VDW )=489.967 E(ELEC)=-16550.079 | | E(HARM)=0.000 E(CDIH)=11.534 E(NCS )=0.000 E(NOE )=38.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.868 E(kin)=58.293 temperature=3.932 | | Etotal =110.058 grad(E)=0.333 E(BOND)=53.593 E(ANGL)=45.512 | | E(DIHE)=15.251 E(IMPR)=9.813 E(VDW )=53.654 E(ELEC)=79.177 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2219.703 E(kin)=7074.463 temperature=477.248 | | Etotal =-9294.166 grad(E)=34.315 E(BOND)=2216.415 E(ANGL)=1964.428 | | E(DIHE)=2302.548 E(IMPR)=244.360 E(VDW )=423.925 E(ELEC)=-16490.709 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=36.528 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2216.533 E(kin)=7040.088 temperature=474.929 | | Etotal =-9256.620 grad(E)=34.310 E(BOND)=2232.690 E(ANGL)=2002.782 | | E(DIHE)=2306.052 E(IMPR)=236.787 E(VDW )=407.848 E(ELEC)=-16491.948 | | E(HARM)=0.000 E(CDIH)=10.942 E(NCS )=0.000 E(NOE )=38.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.173 E(kin)=25.969 temperature=1.752 | | Etotal =24.817 grad(E)=0.140 E(BOND)=28.777 E(ANGL)=35.722 | | E(DIHE)=7.898 E(IMPR)=5.820 E(VDW )=25.512 E(ELEC)=42.495 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=5.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2198.450 E(kin)=7051.016 temperature=475.666 | | Etotal =-9249.465 grad(E)=34.364 E(BOND)=2239.515 E(ANGL)=1995.507 | | E(DIHE)=2297.240 E(IMPR)=234.264 E(VDW )=469.437 E(ELEC)=-16535.546 | | E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=38.731 | | 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 200 steps ----------------------- | E(kin)+E(total)=97.527 E(kin)=52.506 temperature=3.542 | | Etotal =96.206 grad(E)=0.298 E(BOND)=48.752 E(ANGL)=43.476 | | E(DIHE)=14.694 E(IMPR)=9.100 E(VDW )=59.885 E(ELEC)=76.071 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=5.350 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.00874 0.01022 0.08303 ang. mom. [amu A/ps] :-129638.74103 11404.46182 212058.81127 kin. ener. [Kcal/mol] : 2.10219 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-2478.527 E(kin)=6701.734 temperature=452.103 | | Etotal =-9180.261 grad(E)=33.959 E(BOND)=2180.196 E(ANGL)=2016.808 | | E(DIHE)=2302.548 E(IMPR)=342.104 E(VDW )=423.925 E(ELEC)=-16490.709 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=36.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2943.676 E(kin)=6739.978 temperature=454.683 | | Etotal =-9683.654 grad(E)=32.656 E(BOND)=2070.076 E(ANGL)=1861.692 | | E(DIHE)=2290.887 E(IMPR)=270.248 E(VDW )=361.183 E(ELEC)=-16595.338 | | E(HARM)=0.000 E(CDIH)=10.466 E(NCS )=0.000 E(NOE )=47.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2753.667 E(kin)=6726.677 temperature=453.786 | | Etotal =-9480.344 grad(E)=33.414 E(BOND)=2107.943 E(ANGL)=1938.927 | | E(DIHE)=2298.123 E(IMPR)=283.019 E(VDW )=359.811 E(ELEC)=-16524.327 | | E(HARM)=0.000 E(CDIH)=11.116 E(NCS )=0.000 E(NOE )=45.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.313 E(kin)=53.592 temperature=3.615 | | Etotal =138.251 grad(E)=0.490 E(BOND)=47.049 E(ANGL)=50.692 | | E(DIHE)=5.952 E(IMPR)=23.515 E(VDW )=30.117 E(ELEC)=75.512 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=6.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3035.706 E(kin)=6710.310 temperature=452.682 | | Etotal =-9746.016 grad(E)=32.645 E(BOND)=2043.620 E(ANGL)=1863.054 | | E(DIHE)=2307.965 E(IMPR)=251.095 E(VDW )=424.947 E(ELEC)=-16684.918 | | E(HARM)=0.000 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=36.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2968.263 E(kin)=6681.416 temperature=450.733 | | Etotal =-9649.680 grad(E)=33.202 E(BOND)=2088.932 E(ANGL)=1879.429 | | E(DIHE)=2292.103 E(IMPR)=256.411 E(VDW )=414.117 E(ELEC)=-16630.250 | | E(HARM)=0.000 E(CDIH)=11.448 E(NCS )=0.000 E(NOE )=38.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.723 E(kin)=53.498 temperature=3.609 | | Etotal =66.634 grad(E)=0.419 E(BOND)=38.578 E(ANGL)=37.950 | | E(DIHE)=6.830 E(IMPR)=7.995 E(VDW )=22.208 E(ELEC)=36.474 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2860.965 E(kin)=6704.047 temperature=452.259 | | Etotal =-9565.012 grad(E)=33.308 E(BOND)=2098.437 E(ANGL)=1909.178 | | E(DIHE)=2295.113 E(IMPR)=269.715 E(VDW )=386.964 E(ELEC)=-16577.288 | | E(HARM)=0.000 E(CDIH)=11.282 E(NCS )=0.000 E(NOE )=41.586 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.297 E(kin)=58.131 temperature=3.922 | | Etotal =137.642 grad(E)=0.468 E(BOND)=44.060 E(ANGL)=53.758 | | E(DIHE)=7.078 E(IMPR)=22.033 E(VDW )=37.913 E(ELEC)=79.506 | | E(HARM)=0.000 E(CDIH)=3.518 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 | ------------------------------------------------------------------------------- NBONDS: found 603823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3042.774 E(kin)=6647.573 temperature=448.450 | | Etotal =-9690.348 grad(E)=33.301 E(BOND)=2029.201 E(ANGL)=1936.312 | | E(DIHE)=2294.836 E(IMPR)=237.224 E(VDW )=371.992 E(ELEC)=-16597.706 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=30.990 | | 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)=-3041.920 E(kin)=6672.187 temperature=450.110 | | Etotal =-9714.107 grad(E)=33.134 E(BOND)=2086.809 E(ANGL)=1864.277 | | E(DIHE)=2287.562 E(IMPR)=247.840 E(VDW )=388.074 E(ELEC)=-16638.300 | | E(HARM)=0.000 E(CDIH)=10.996 E(NCS )=0.000 E(NOE )=38.635 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.245 E(kin)=48.292 temperature=3.258 | | Etotal =54.218 grad(E)=0.422 E(BOND)=35.184 E(ANGL)=38.324 | | E(DIHE)=16.622 E(IMPR)=5.136 E(VDW )=38.098 E(ELEC)=41.882 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2921.284 E(kin)=6693.427 temperature=451.543 | | Etotal =-9614.710 grad(E)=33.250 E(BOND)=2094.561 E(ANGL)=1894.211 | | E(DIHE)=2292.596 E(IMPR)=262.423 E(VDW )=387.334 E(ELEC)=-16597.626 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=40.602 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.775 E(kin)=57.059 temperature=3.849 | | Etotal =136.198 grad(E)=0.460 E(BOND)=41.676 E(ANGL)=53.518 | | E(DIHE)=11.754 E(IMPR)=20.946 E(VDW )=37.979 E(ELEC)=75.007 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3123.601 E(kin)=6655.811 temperature=449.006 | | Etotal =-9779.413 grad(E)=32.917 E(BOND)=2019.053 E(ANGL)=1904.437 | | E(DIHE)=2273.707 E(IMPR)=229.015 E(VDW )=505.198 E(ELEC)=-16761.670 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=40.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3089.083 E(kin)=6679.877 temperature=450.629 | | Etotal =-9768.960 grad(E)=33.047 E(BOND)=2087.595 E(ANGL)=1869.114 | | E(DIHE)=2282.146 E(IMPR)=230.523 E(VDW )=493.408 E(ELEC)=-16779.817 | | E(HARM)=0.000 E(CDIH)=10.191 E(NCS )=0.000 E(NOE )=37.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.208 E(kin)=33.960 temperature=2.291 | | Etotal =47.585 grad(E)=0.258 E(BOND)=29.592 E(ANGL)=30.982 | | E(DIHE)=7.119 E(IMPR)=8.664 E(VDW )=34.254 E(ELEC)=59.962 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=4.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2963.233 E(kin)=6690.039 temperature=451.315 | | Etotal =-9653.273 grad(E)=33.199 E(BOND)=2092.820 E(ANGL)=1887.937 | | E(DIHE)=2289.983 E(IMPR)=254.448 E(VDW )=413.853 E(ELEC)=-16643.173 | | E(HARM)=0.000 E(CDIH)=10.938 E(NCS )=0.000 E(NOE )=39.922 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.583 E(kin)=52.579 temperature=3.547 | | Etotal =137.622 grad(E)=0.428 E(BOND)=39.124 E(ANGL)=50.062 | | E(DIHE)=11.695 E(IMPR)=23.209 E(VDW )=59.032 E(ELEC)=106.500 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=6.298 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.03375 -0.02124 -0.05968 ang. mom. [amu A/ps] : 13309.14288 -10555.41702 301426.43926 kin. ener. [Kcal/mol] : 1.53088 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-3363.880 E(kin)=6306.627 temperature=425.449 | | Etotal =-9670.507 grad(E)=32.621 E(BOND)=1984.659 E(ANGL)=1956.132 | | E(DIHE)=2273.707 E(IMPR)=320.621 E(VDW )=505.198 E(ELEC)=-16761.670 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=40.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3775.447 E(kin)=6358.791 temperature=428.968 | | Etotal =-10134.238 grad(E)=32.406 E(BOND)=1991.928 E(ANGL)=1800.771 | | E(DIHE)=2259.489 E(IMPR)=252.104 E(VDW )=582.634 E(ELEC)=-17055.854 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=29.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3615.846 E(kin)=6353.147 temperature=428.588 | | Etotal =-9968.994 grad(E)=32.456 E(BOND)=2040.468 E(ANGL)=1789.863 | | E(DIHE)=2280.506 E(IMPR)=271.147 E(VDW )=530.832 E(ELEC)=-16926.806 | | E(HARM)=0.000 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=36.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.812 E(kin)=48.507 temperature=3.272 | | Etotal =131.339 grad(E)=0.335 E(BOND)=37.195 E(ANGL)=42.583 | | E(DIHE)=10.740 E(IMPR)=23.326 E(VDW )=51.380 E(ELEC)=106.471 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=3.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3932.807 E(kin)=6309.785 temperature=425.662 | | Etotal =-10242.592 grad(E)=31.967 E(BOND)=2005.515 E(ANGL)=1793.045 | | E(DIHE)=2269.797 E(IMPR)=279.595 E(VDW )=450.517 E(ELEC)=-17080.607 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=33.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3888.779 E(kin)=6316.828 temperature=426.137 | | Etotal =-10205.607 grad(E)=32.140 E(BOND)=2014.741 E(ANGL)=1738.808 | | E(DIHE)=2260.578 E(IMPR)=248.089 E(VDW )=533.952 E(ELEC)=-17049.148 | | E(HARM)=0.000 E(CDIH)=8.765 E(NCS )=0.000 E(NOE )=38.608 | | 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)=32.793 E(kin)=38.449 temperature=2.594 | | Etotal =38.276 grad(E)=0.271 E(BOND)=35.219 E(ANGL)=26.183 | | E(DIHE)=9.537 E(IMPR)=12.055 E(VDW )=39.605 E(ELEC)=20.640 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3752.312 E(kin)=6334.988 temperature=427.363 | | Etotal =-10087.300 grad(E)=32.298 E(BOND)=2027.604 E(ANGL)=1764.336 | | E(DIHE)=2270.542 E(IMPR)=259.618 E(VDW )=532.392 E(ELEC)=-16987.977 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=37.573 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.927 E(kin)=47.385 temperature=3.197 | | Etotal =152.820 grad(E)=0.343 E(BOND)=38.437 E(ANGL)=43.602 | | E(DIHE)=14.228 E(IMPR)=21.855 E(VDW )=45.899 E(ELEC)=98.097 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=4.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4022.104 E(kin)=6286.983 temperature=424.124 | | Etotal =-10309.087 grad(E)=31.488 E(BOND)=1939.106 E(ANGL)=1688.394 | | E(DIHE)=2269.114 E(IMPR)=248.194 E(VDW )=611.166 E(ELEC)=-17119.955 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=47.301 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3979.803 E(kin)=6309.170 temperature=425.621 | | Etotal =-10288.973 grad(E)=32.040 E(BOND)=2001.888 E(ANGL)=1736.690 | | E(DIHE)=2266.228 E(IMPR)=265.311 E(VDW )=563.749 E(ELEC)=-17167.651 | | E(HARM)=0.000 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=35.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.461 E(kin)=36.892 temperature=2.489 | | Etotal =39.649 grad(E)=0.289 E(BOND)=38.857 E(ANGL)=47.623 | | E(DIHE)=6.076 E(IMPR)=12.163 E(VDW )=68.797 E(ELEC)=53.942 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=6.692 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3828.143 E(kin)=6326.382 temperature=426.782 | | Etotal =-10154.524 grad(E)=32.212 E(BOND)=2019.032 E(ANGL)=1755.121 | | E(DIHE)=2269.104 E(IMPR)=261.516 E(VDW )=542.844 E(ELEC)=-17047.868 | | E(HARM)=0.000 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=36.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.526 E(kin)=45.812 temperature=3.090 | | Etotal =158.529 grad(E)=0.348 E(BOND)=40.437 E(ANGL)=46.832 | | E(DIHE)=12.304 E(IMPR)=19.363 E(VDW )=56.574 E(ELEC)=120.661 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=5.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4003.616 E(kin)=6304.124 temperature=425.280 | | Etotal =-10307.739 grad(E)=32.271 E(BOND)=1992.481 E(ANGL)=1722.526 | | E(DIHE)=2287.468 E(IMPR)=265.201 E(VDW )=653.151 E(ELEC)=-17276.904 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=41.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3926.671 E(kin)=6300.458 temperature=425.033 | | Etotal =-10227.128 grad(E)=32.070 E(BOND)=2009.826 E(ANGL)=1767.202 | | E(DIHE)=2285.851 E(IMPR)=256.855 E(VDW )=617.572 E(ELEC)=-17220.972 | | E(HARM)=0.000 E(CDIH)=10.261 E(NCS )=0.000 E(NOE )=46.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.934 E(kin)=54.398 temperature=3.670 | | Etotal =70.871 grad(E)=0.402 E(BOND)=49.702 E(ANGL)=47.059 | | E(DIHE)=13.105 E(IMPR)=6.517 E(VDW )=13.489 E(ELEC)=92.590 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=4.802 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3852.775 E(kin)=6319.901 temperature=426.345 | | Etotal =-10172.675 grad(E)=32.176 E(BOND)=2016.730 E(ANGL)=1758.141 | | E(DIHE)=2273.291 E(IMPR)=260.351 E(VDW )=561.526 E(ELEC)=-17091.144 | | E(HARM)=0.000 E(CDIH)=9.285 E(NCS )=0.000 E(NOE )=39.144 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.517 E(kin)=49.395 temperature=3.332 | | Etotal =145.233 grad(E)=0.367 E(BOND)=43.126 E(ANGL)=47.180 | | E(DIHE)=14.459 E(IMPR)=17.202 E(VDW )=59.102 E(ELEC)=136.679 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=6.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.00825 0.02562 -0.04420 ang. mom. [amu A/ps] :-115841.31732 65153.19946 252255.64084 kin. ener. [Kcal/mol] : 0.79568 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-4219.284 E(kin)=5968.295 temperature=402.625 | | Etotal =-10187.580 grad(E)=32.036 E(BOND)=1958.717 E(ANGL)=1770.369 | | E(DIHE)=2287.468 E(IMPR)=371.282 E(VDW )=653.151 E(ELEC)=-17276.904 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=41.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4723.972 E(kin)=5953.001 temperature=401.593 | | Etotal =-10676.973 grad(E)=31.162 E(BOND)=1943.838 E(ANGL)=1649.675 | | E(DIHE)=2251.061 E(IMPR)=260.428 E(VDW )=656.446 E(ELEC)=-17493.657 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=45.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4519.483 E(kin)=5990.778 temperature=404.142 | | Etotal =-10510.262 grad(E)=31.450 E(BOND)=1994.019 E(ANGL)=1681.914 | | E(DIHE)=2274.923 E(IMPR)=293.183 E(VDW )=638.188 E(ELEC)=-17445.416 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=44.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.117 E(kin)=47.088 temperature=3.177 | | Etotal =140.466 grad(E)=0.306 E(BOND)=43.879 E(ANGL)=41.160 | | E(DIHE)=13.946 E(IMPR)=26.037 E(VDW )=29.591 E(ELEC)=70.149 | | E(HARM)=0.000 E(CDIH)=3.303 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 | ------------------------------------------------------------------------------- NBONDS: found 611520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4852.738 E(kin)=5943.392 temperature=400.945 | | Etotal =-10796.130 grad(E)=30.802 E(BOND)=1910.291 E(ANGL)=1626.992 | | E(DIHE)=2278.475 E(IMPR)=243.560 E(VDW )=664.526 E(ELEC)=-17572.022 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=45.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4787.658 E(kin)=5945.347 temperature=401.077 | | Etotal =-10733.005 grad(E)=31.062 E(BOND)=1958.436 E(ANGL)=1623.997 | | E(DIHE)=2272.490 E(IMPR)=256.774 E(VDW )=654.134 E(ELEC)=-17547.330 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=39.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.425 E(kin)=43.218 temperature=2.916 | | Etotal =59.175 grad(E)=0.260 E(BOND)=38.720 E(ANGL)=27.800 | | E(DIHE)=10.376 E(IMPR)=6.468 E(VDW )=13.930 E(ELEC)=34.054 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=4.837 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4653.571 E(kin)=5968.063 temperature=402.610 | | Etotal =-10621.633 grad(E)=31.256 E(BOND)=1976.228 E(ANGL)=1652.956 | | E(DIHE)=2273.707 E(IMPR)=274.979 E(VDW )=646.161 E(ELEC)=-17496.373 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=42.076 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.812 E(kin)=50.582 temperature=3.412 | | Etotal =154.983 grad(E)=0.344 E(BOND)=45.042 E(ANGL)=45.520 | | E(DIHE)=12.351 E(IMPR)=26.292 E(VDW )=24.462 E(ELEC)=75.079 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=5.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4859.809 E(kin)=6005.448 temperature=405.132 | | Etotal =-10865.256 grad(E)=30.884 E(BOND)=1977.969 E(ANGL)=1540.883 | | E(DIHE)=2275.766 E(IMPR)=237.817 E(VDW )=676.249 E(ELEC)=-17612.889 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=33.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4843.793 E(kin)=5931.476 temperature=400.141 | | Etotal =-10775.268 grad(E)=30.985 E(BOND)=1952.035 E(ANGL)=1613.578 | | E(DIHE)=2270.291 E(IMPR)=246.121 E(VDW )=685.395 E(ELEC)=-17595.720 | | E(HARM)=0.000 E(CDIH)=7.743 E(NCS )=0.000 E(NOE )=45.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.744 E(kin)=38.794 temperature=2.617 | | Etotal =41.627 grad(E)=0.189 E(BOND)=32.702 E(ANGL)=29.888 | | E(DIHE)=9.529 E(IMPR)=7.357 E(VDW )=10.749 E(ELEC)=27.686 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=6.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4716.978 E(kin)=5955.867 temperature=401.787 | | Etotal =-10672.845 grad(E)=31.166 E(BOND)=1968.163 E(ANGL)=1639.830 | | E(DIHE)=2272.568 E(IMPR)=265.359 E(VDW )=659.239 E(ELEC)=-17529.489 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=43.147 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.640 E(kin)=50.048 temperature=3.376 | | Etotal =147.770 grad(E)=0.327 E(BOND)=42.885 E(ANGL)=44.986 | | E(DIHE)=11.600 E(IMPR)=25.767 E(VDW )=27.920 E(ELEC)=78.783 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=6.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4867.462 E(kin)=5939.678 temperature=400.695 | | Etotal =-10807.140 grad(E)=30.979 E(BOND)=1967.923 E(ANGL)=1604.568 | | E(DIHE)=2311.336 E(IMPR)=228.860 E(VDW )=691.221 E(ELEC)=-17659.037 | | E(HARM)=0.000 E(CDIH)=9.549 E(NCS )=0.000 E(NOE )=38.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4865.082 E(kin)=5929.357 temperature=399.998 | | Etotal =-10794.439 grad(E)=30.961 E(BOND)=1942.685 E(ANGL)=1605.138 | | E(DIHE)=2286.580 E(IMPR)=254.448 E(VDW )=670.505 E(ELEC)=-17599.735 | | E(HARM)=0.000 E(CDIH)=8.297 E(NCS )=0.000 E(NOE )=37.643 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.140 E(kin)=39.651 temperature=2.675 | | Etotal =41.924 grad(E)=0.160 E(BOND)=34.798 E(ANGL)=29.660 | | E(DIHE)=11.365 E(IMPR)=11.388 E(VDW )=15.284 E(ELEC)=26.356 | | E(HARM)=0.000 E(CDIH)=2.722 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4754.004 E(kin)=5949.239 temperature=401.340 | | Etotal =-10703.243 grad(E)=31.114 E(BOND)=1961.794 E(ANGL)=1631.157 | | E(DIHE)=2276.071 E(IMPR)=262.631 E(VDW )=662.055 E(ELEC)=-17547.050 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=41.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.681 E(kin)=49.025 temperature=3.307 | | Etotal =139.960 grad(E)=0.308 E(BOND)=42.470 E(ANGL)=44.310 | | E(DIHE)=13.040 E(IMPR)=23.509 E(VDW )=25.823 E(ELEC)=75.855 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=6.830 | | 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] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.05700 0.02108 0.03442 ang. mom. [amu A/ps] : -14282.47882 161308.68580-194820.99231 kin. ener. [Kcal/mol] : 1.44940 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-5094.123 E(kin)=5606.859 temperature=378.242 | | Etotal =-10700.982 grad(E)=30.813 E(BOND)=1937.537 E(ANGL)=1649.568 | | E(DIHE)=2311.336 E(IMPR)=320.404 E(VDW )=691.221 E(ELEC)=-17659.037 | | E(HARM)=0.000 E(CDIH)=9.549 E(NCS )=0.000 E(NOE )=38.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5585.259 E(kin)=5603.151 temperature=377.992 | | Etotal =-11188.410 grad(E)=29.748 E(BOND)=1842.150 E(ANGL)=1539.518 | | E(DIHE)=2272.927 E(IMPR)=259.807 E(VDW )=752.081 E(ELEC)=-17893.930 | | E(HARM)=0.000 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=31.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5400.641 E(kin)=5618.811 temperature=379.049 | | Etotal =-11019.452 grad(E)=30.210 E(BOND)=1881.698 E(ANGL)=1541.834 | | E(DIHE)=2290.440 E(IMPR)=266.021 E(VDW )=675.709 E(ELEC)=-17724.330 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=41.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.391 E(kin)=49.778 temperature=3.358 | | Etotal =138.960 grad(E)=0.409 E(BOND)=38.755 E(ANGL)=39.492 | | E(DIHE)=16.487 E(IMPR)=16.316 E(VDW )=46.463 E(ELEC)=87.286 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5705.376 E(kin)=5606.800 temperature=378.239 | | Etotal =-11312.176 grad(E)=29.545 E(BOND)=1837.677 E(ANGL)=1484.290 | | E(DIHE)=2278.181 E(IMPR)=268.817 E(VDW )=692.821 E(ELEC)=-17926.965 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=47.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5661.381 E(kin)=5573.645 temperature=376.002 | | Etotal =-11235.025 grad(E)=29.856 E(BOND)=1853.047 E(ANGL)=1528.390 | | E(DIHE)=2276.691 E(IMPR)=266.604 E(VDW )=716.447 E(ELEC)=-17923.699 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=39.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.306 E(kin)=34.783 temperature=2.346 | | Etotal =41.999 grad(E)=0.253 E(BOND)=25.809 E(ANGL)=31.854 | | E(DIHE)=8.472 E(IMPR)=10.318 E(VDW )=25.047 E(ELEC)=22.289 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=4.377 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5531.011 E(kin)=5596.228 temperature=377.525 | | Etotal =-11127.239 grad(E)=30.033 E(BOND)=1867.373 E(ANGL)=1535.112 | | E(DIHE)=2283.566 E(IMPR)=266.313 E(VDW )=696.078 E(ELEC)=-17824.015 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=40.483 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.381 E(kin)=48.517 temperature=3.273 | | Etotal =148.845 grad(E)=0.384 E(BOND)=35.906 E(ANGL)=36.501 | | E(DIHE)=14.800 E(IMPR)=13.654 E(VDW )=42.520 E(ELEC)=118.300 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=5.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5637.274 E(kin)=5611.157 temperature=378.532 | | Etotal =-11248.431 grad(E)=29.594 E(BOND)=1805.774 E(ANGL)=1474.839 | | E(DIHE)=2269.393 E(IMPR)=261.973 E(VDW )=647.224 E(ELEC)=-17762.842 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=51.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5670.237 E(kin)=5550.232 temperature=374.422 | | Etotal =-11220.469 grad(E)=29.832 E(BOND)=1853.397 E(ANGL)=1515.849 | | E(DIHE)=2266.770 E(IMPR)=266.320 E(VDW )=708.339 E(ELEC)=-17878.892 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=40.505 | | 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)=26.888 E(kin)=30.552 temperature=2.061 | | Etotal =36.841 grad(E)=0.189 E(BOND)=29.542 E(ANGL)=24.059 | | E(DIHE)=9.543 E(IMPR)=11.106 E(VDW )=33.134 E(ELEC)=71.340 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=4.899 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5577.420 E(kin)=5580.896 temperature=376.491 | | Etotal =-11158.316 grad(E)=29.966 E(BOND)=1862.714 E(ANGL)=1528.691 | | E(DIHE)=2277.967 E(IMPR)=266.315 E(VDW )=700.165 E(ELEC)=-17842.307 | | E(HARM)=0.000 E(CDIH)=7.649 E(NCS )=0.000 E(NOE )=40.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.073 E(kin)=48.482 temperature=3.271 | | Etotal =130.972 grad(E)=0.345 E(BOND)=34.551 E(ANGL)=34.112 | | E(DIHE)=15.462 E(IMPR)=12.861 E(VDW )=40.058 E(ELEC)=108.146 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5764.471 E(kin)=5549.529 temperature=374.375 | | Etotal =-11314.000 grad(E)=29.701 E(BOND)=1861.306 E(ANGL)=1492.679 | | E(DIHE)=2259.317 E(IMPR)=249.332 E(VDW )=769.480 E(ELEC)=-17988.696 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=34.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5679.938 E(kin)=5573.626 temperature=376.001 | | Etotal =-11253.564 grad(E)=29.809 E(BOND)=1844.061 E(ANGL)=1521.903 | | E(DIHE)=2267.230 E(IMPR)=262.855 E(VDW )=642.793 E(ELEC)=-17840.836 | | E(HARM)=0.000 E(CDIH)=7.296 E(NCS )=0.000 E(NOE )=41.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.536 E(kin)=32.969 temperature=2.224 | | Etotal =51.548 grad(E)=0.177 E(BOND)=25.224 E(ANGL)=24.163 | | E(DIHE)=8.011 E(IMPR)=13.693 E(VDW )=55.966 E(ELEC)=80.580 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=4.417 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5603.049 E(kin)=5579.078 temperature=376.368 | | Etotal =-11182.128 grad(E)=29.927 E(BOND)=1858.051 E(ANGL)=1526.994 | | E(DIHE)=2275.283 E(IMPR)=265.450 E(VDW )=685.822 E(ELEC)=-17841.939 | | E(HARM)=0.000 E(CDIH)=7.561 E(NCS )=0.000 E(NOE )=40.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.251 E(kin)=45.217 temperature=3.050 | | Etotal =123.413 grad(E)=0.319 E(BOND)=33.461 E(ANGL)=32.052 | | E(DIHE)=14.730 E(IMPR)=13.159 E(VDW )=51.027 E(ELEC)=101.958 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=5.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.03502 -0.07155 0.00609 ang. mom. [amu A/ps] : 117163.63595-105109.80060 40622.84608 kin. ener. [Kcal/mol] : 1.89685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-5957.448 E(kin)=5241.335 temperature=353.584 | | Etotal =-11198.783 grad(E)=29.595 E(BOND)=1830.645 E(ANGL)=1538.824 | | E(DIHE)=2259.317 E(IMPR)=349.064 E(VDW )=769.480 E(ELEC)=-17988.696 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=34.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6427.936 E(kin)=5239.998 temperature=353.494 | | Etotal =-11667.934 grad(E)=28.835 E(BOND)=1762.278 E(ANGL)=1398.850 | | E(DIHE)=2273.892 E(IMPR)=259.392 E(VDW )=714.060 E(ELEC)=-18125.568 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=44.108 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6231.965 E(kin)=5246.039 temperature=353.901 | | Etotal =-11478.004 grad(E)=29.147 E(BOND)=1793.725 E(ANGL)=1456.109 | | E(DIHE)=2279.119 E(IMPR)=283.040 E(VDW )=687.038 E(ELEC)=-18026.284 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=41.079 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.554 E(kin)=38.878 temperature=2.623 | | Etotal =126.097 grad(E)=0.261 E(BOND)=48.827 E(ANGL)=37.667 | | E(DIHE)=9.233 E(IMPR)=29.013 E(VDW )=35.780 E(ELEC)=58.799 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=7.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6573.146 E(kin)=5225.913 temperature=352.544 | | Etotal =-11799.059 grad(E)=28.512 E(BOND)=1760.506 E(ANGL)=1429.868 | | E(DIHE)=2283.855 E(IMPR)=286.587 E(VDW )=683.728 E(ELEC)=-18286.614 | | E(HARM)=0.000 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=35.370 | | 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)=-6506.948 E(kin)=5206.449 temperature=351.231 | | Etotal =-11713.397 grad(E)=28.697 E(BOND)=1763.188 E(ANGL)=1433.115 | | E(DIHE)=2276.809 E(IMPR)=261.736 E(VDW )=699.308 E(ELEC)=-18193.775 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=39.417 | | 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)=30.226 E(kin)=38.268 temperature=2.582 | | Etotal =46.543 grad(E)=0.178 E(BOND)=39.216 E(ANGL)=25.723 | | E(DIHE)=5.545 E(IMPR)=13.390 E(VDW )=16.426 E(ELEC)=40.988 | | E(HARM)=0.000 E(CDIH)=2.373 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6369.456 E(kin)=5226.244 temperature=352.566 | | Etotal =-11595.700 grad(E)=28.922 E(BOND)=1778.456 E(ANGL)=1444.612 | | E(DIHE)=2277.964 E(IMPR)=272.388 E(VDW )=693.173 E(ELEC)=-18110.030 | | E(HARM)=0.000 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=40.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.174 E(kin)=43.357 temperature=2.925 | | Etotal =151.280 grad(E)=0.317 E(BOND)=46.841 E(ANGL)=34.241 | | E(DIHE)=7.703 E(IMPR)=24.979 E(VDW )=28.507 E(ELEC)=97.888 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=6.294 | | 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 621566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6657.235 E(kin)=5190.995 temperature=350.188 | | Etotal =-11848.230 grad(E)=28.408 E(BOND)=1785.922 E(ANGL)=1430.849 | | E(DIHE)=2273.559 E(IMPR)=240.909 E(VDW )=792.935 E(ELEC)=-18415.397 | | E(HARM)=0.000 E(CDIH)=9.162 E(NCS )=0.000 E(NOE )=33.832 | | 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)=-6605.331 E(kin)=5197.009 temperature=350.594 | | Etotal =-11802.339 grad(E)=28.574 E(BOND)=1756.184 E(ANGL)=1442.637 | | E(DIHE)=2279.867 E(IMPR)=259.837 E(VDW )=779.876 E(ELEC)=-18366.791 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=38.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.776 E(kin)=29.805 temperature=2.011 | | Etotal =38.906 grad(E)=0.188 E(BOND)=30.833 E(ANGL)=26.438 | | E(DIHE)=4.222 E(IMPR)=11.024 E(VDW )=40.211 E(ELEC)=52.714 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=4.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6448.081 E(kin)=5216.499 temperature=351.909 | | Etotal =-11664.580 grad(E)=28.806 E(BOND)=1771.032 E(ANGL)=1443.954 | | E(DIHE)=2278.598 E(IMPR)=268.205 E(VDW )=722.074 E(ELEC)=-18195.617 | | E(HARM)=0.000 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=39.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.446 E(kin)=41.704 temperature=2.813 | | Etotal =158.904 grad(E)=0.325 E(BOND)=43.473 E(ANGL)=31.867 | | E(DIHE)=6.805 E(IMPR)=22.170 E(VDW )=52.453 E(ELEC)=148.205 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=5.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6792.417 E(kin)=5138.851 temperature=346.670 | | Etotal =-11931.268 grad(E)=28.733 E(BOND)=1822.552 E(ANGL)=1462.357 | | E(DIHE)=2281.288 E(IMPR)=267.152 E(VDW )=839.735 E(ELEC)=-18652.325 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=35.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6707.033 E(kin)=5204.657 temperature=351.110 | | Etotal =-11911.690 grad(E)=28.409 E(BOND)=1755.366 E(ANGL)=1425.381 | | E(DIHE)=2282.938 E(IMPR)=247.343 E(VDW )=837.246 E(ELEC)=-18502.401 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=35.983 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.271 E(kin)=32.061 temperature=2.163 | | Etotal =58.816 grad(E)=0.296 E(BOND)=38.163 E(ANGL)=33.279 | | E(DIHE)=6.055 E(IMPR)=12.711 E(VDW )=20.798 E(ELEC)=68.448 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=2.315 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6512.819 E(kin)=5213.538 temperature=351.709 | | Etotal =-11726.357 grad(E)=28.707 E(BOND)=1767.116 E(ANGL)=1439.311 | | E(DIHE)=2279.683 E(IMPR)=262.989 E(VDW )=750.867 E(ELEC)=-18272.313 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=38.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.269 E(kin)=39.846 temperature=2.688 | | Etotal =176.783 grad(E)=0.362 E(BOND)=42.750 E(ANGL)=33.214 | | E(DIHE)=6.886 E(IMPR)=22.150 E(VDW )=68.255 E(ELEC)=187.860 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=5.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.04068 -0.01879 0.02354 ang. mom. [amu A/ps] : -58174.47004 -47516.02953 38131.15131 kin. ener. [Kcal/mol] : 0.76125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-6927.851 E(kin)=4884.013 temperature=329.479 | | Etotal =-11811.864 grad(E)=28.742 E(BOND)=1794.547 E(ANGL)=1502.905 | | E(DIHE)=2281.288 E(IMPR)=374.013 E(VDW )=839.735 E(ELEC)=-18652.325 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=35.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7342.036 E(kin)=4853.834 temperature=327.443 | | Etotal =-12195.870 grad(E)=28.102 E(BOND)=1808.126 E(ANGL)=1371.940 | | E(DIHE)=2264.538 E(IMPR)=234.340 E(VDW )=882.056 E(ELEC)=-18799.856 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=36.015 | | 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)=-7225.971 E(kin)=4868.023 temperature=328.400 | | Etotal =-12093.994 grad(E)=28.435 E(BOND)=1735.959 E(ANGL)=1398.649 | | E(DIHE)=2277.536 E(IMPR)=260.775 E(VDW )=882.405 E(ELEC)=-18689.912 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=34.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.611 E(kin)=50.915 temperature=3.435 | | Etotal =102.808 grad(E)=0.228 E(BOND)=49.646 E(ANGL)=39.483 | | E(DIHE)=10.365 E(IMPR)=27.600 E(VDW )=11.646 E(ELEC)=50.753 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=5.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7397.413 E(kin)=4855.311 temperature=327.543 | | Etotal =-12252.724 grad(E)=28.032 E(BOND)=1726.308 E(ANGL)=1344.167 | | E(DIHE)=2283.656 E(IMPR)=245.844 E(VDW )=809.157 E(ELEC)=-18707.528 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=37.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7447.832 E(kin)=4823.922 temperature=325.425 | | Etotal =-12271.753 grad(E)=28.123 E(BOND)=1709.992 E(ANGL)=1339.800 | | E(DIHE)=2277.263 E(IMPR)=249.037 E(VDW )=870.009 E(ELEC)=-18766.828 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=41.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.270 E(kin)=41.652 temperature=2.810 | | Etotal =46.420 grad(E)=0.168 E(BOND)=45.709 E(ANGL)=25.413 | | E(DIHE)=9.192 E(IMPR)=8.681 E(VDW )=26.927 E(ELEC)=64.672 | | E(HARM)=0.000 E(CDIH)=1.421 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7336.901 E(kin)=4845.972 temperature=326.913 | | Etotal =-12182.874 grad(E)=28.279 E(BOND)=1722.976 E(ANGL)=1369.225 | | E(DIHE)=2277.399 E(IMPR)=254.906 E(VDW )=876.207 E(ELEC)=-18728.370 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=37.938 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.745 E(kin)=51.477 temperature=3.473 | | Etotal =119.423 grad(E)=0.254 E(BOND)=49.453 E(ANGL)=44.364 | | E(DIHE)=9.797 E(IMPR)=21.284 E(VDW )=21.651 E(ELEC)=69.701 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=7.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7530.349 E(kin)=4796.060 temperature=323.545 | | Etotal =-12326.409 grad(E)=28.032 E(BOND)=1731.208 E(ANGL)=1388.345 | | E(DIHE)=2276.917 E(IMPR)=252.318 E(VDW )=903.496 E(ELEC)=-18931.236 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=47.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7477.746 E(kin)=4833.579 temperature=326.076 | | Etotal =-12311.325 grad(E)=28.020 E(BOND)=1703.936 E(ANGL)=1350.278 | | E(DIHE)=2279.259 E(IMPR)=249.139 E(VDW )=838.556 E(ELEC)=-18775.838 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=36.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.570 E(kin)=24.958 temperature=1.684 | | Etotal =37.749 grad(E)=0.147 E(BOND)=42.804 E(ANGL)=21.042 | | E(DIHE)=6.479 E(IMPR)=10.372 E(VDW )=53.414 E(ELEC)=97.707 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=3.975 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7383.849 E(kin)=4841.841 temperature=326.634 | | Etotal =-12225.691 grad(E)=28.193 E(BOND)=1716.629 E(ANGL)=1362.909 | | E(DIHE)=2278.019 E(IMPR)=252.984 E(VDW )=863.657 E(ELEC)=-18744.193 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=37.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.103 E(kin)=44.815 temperature=3.023 | | Etotal =116.831 grad(E)=0.255 E(BOND)=48.184 E(ANGL)=39.236 | | E(DIHE)=8.874 E(IMPR)=18.581 E(VDW )=39.731 E(ELEC)=83.197 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7592.950 E(kin)=4803.379 temperature=324.039 | | Etotal =-12396.329 grad(E)=27.773 E(BOND)=1746.929 E(ANGL)=1358.294 | | E(DIHE)=2270.721 E(IMPR)=244.741 E(VDW )=955.157 E(ELEC)=-19019.996 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=39.654 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7587.980 E(kin)=4824.651 temperature=325.474 | | Etotal =-12412.631 grad(E)=27.827 E(BOND)=1693.847 E(ANGL)=1351.528 | | E(DIHE)=2264.919 E(IMPR)=248.680 E(VDW )=927.313 E(ELEC)=-18946.292 | | E(HARM)=0.000 E(CDIH)=8.228 E(NCS )=0.000 E(NOE )=39.145 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.328 E(kin)=32.350 temperature=2.182 | | Etotal =35.703 grad(E)=0.145 E(BOND)=40.213 E(ANGL)=24.395 | | E(DIHE)=5.612 E(IMPR)=5.762 E(VDW )=22.831 E(ELEC)=43.790 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=5.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7434.882 E(kin)=4837.544 temperature=326.344 | | Etotal =-12272.426 grad(E)=28.101 E(BOND)=1710.934 E(ANGL)=1360.064 | | E(DIHE)=2274.744 E(IMPR)=251.908 E(VDW )=879.571 E(ELEC)=-18794.718 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=37.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.830 E(kin)=42.700 temperature=2.881 | | Etotal =130.799 grad(E)=0.281 E(BOND)=47.359 E(ANGL)=36.437 | | E(DIHE)=9.956 E(IMPR)=16.453 E(VDW )=45.541 E(ELEC)=115.451 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=6.409 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.01283 -0.02353 0.02145 ang. mom. [amu A/ps] : 117091.58444-237341.11800 -9917.63018 kin. ener. [Kcal/mol] : 0.35025 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-7906.103 E(kin)=4382.089 temperature=295.619 | | Etotal =-12288.192 grad(E)=27.857 E(BOND)=1719.620 E(ANGL)=1398.039 | | E(DIHE)=2270.721 E(IMPR)=340.442 E(VDW )=955.157 E(ELEC)=-19019.996 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=39.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8380.009 E(kin)=4484.948 temperature=302.558 | | Etotal =-12864.957 grad(E)=26.416 E(BOND)=1606.363 E(ANGL)=1232.042 | | E(DIHE)=2277.597 E(IMPR)=242.034 E(VDW )=888.929 E(ELEC)=-19164.130 | | E(HARM)=0.000 E(CDIH)=8.776 E(NCS )=0.000 E(NOE )=43.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8154.790 E(kin)=4506.147 temperature=303.988 | | Etotal =-12660.937 grad(E)=26.911 E(BOND)=1604.999 E(ANGL)=1292.139 | | E(DIHE)=2269.565 E(IMPR)=260.930 E(VDW )=950.181 E(ELEC)=-19089.168 | | E(HARM)=0.000 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=40.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.652 E(kin)=35.661 temperature=2.406 | | Etotal =151.280 grad(E)=0.282 E(BOND)=45.236 E(ANGL)=33.858 | | E(DIHE)=5.937 E(IMPR)=18.447 E(VDW )=30.579 E(ELEC)=85.494 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=4.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8411.106 E(kin)=4450.824 temperature=300.256 | | Etotal =-12861.930 grad(E)=26.276 E(BOND)=1605.464 E(ANGL)=1209.702 | | E(DIHE)=2300.999 E(IMPR)=236.978 E(VDW )=939.260 E(ELEC)=-19193.020 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=34.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8387.875 E(kin)=4449.910 temperature=300.194 | | Etotal =-12837.785 grad(E)=26.587 E(BOND)=1585.205 E(ANGL)=1257.348 | | E(DIHE)=2285.140 E(IMPR)=222.629 E(VDW )=896.307 E(ELEC)=-19128.412 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=37.255 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.080 E(kin)=27.902 temperature=1.882 | | Etotal =32.071 grad(E)=0.198 E(BOND)=38.798 E(ANGL)=24.217 | | E(DIHE)=8.851 E(IMPR)=8.196 E(VDW )=21.097 E(ELEC)=45.217 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=3.788 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8271.333 E(kin)=4478.029 temperature=302.091 | | Etotal =-12749.361 grad(E)=26.749 E(BOND)=1595.102 E(ANGL)=1274.743 | | E(DIHE)=2277.353 E(IMPR)=241.780 E(VDW )=923.244 E(ELEC)=-19108.790 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=38.923 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.809 E(kin)=42.612 temperature=2.875 | | Etotal =140.627 grad(E)=0.292 E(BOND)=43.286 E(ANGL)=34.191 | | E(DIHE)=10.837 E(IMPR)=23.885 E(VDW )=37.626 E(ELEC)=71.147 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=4.569 | | 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 631863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8489.018 E(kin)=4443.169 temperature=299.739 | | Etotal =-12932.187 grad(E)=26.475 E(BOND)=1627.180 E(ANGL)=1230.217 | | E(DIHE)=2279.334 E(IMPR)=201.286 E(VDW )=1014.739 E(ELEC)=-19325.927 | | E(HARM)=0.000 E(CDIH)=4.158 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8443.799 E(kin)=4457.113 temperature=300.680 | | Etotal =-12900.912 grad(E)=26.543 E(BOND)=1577.180 E(ANGL)=1231.290 | | E(DIHE)=2284.326 E(IMPR)=220.963 E(VDW )=949.314 E(ELEC)=-19211.754 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=41.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.737 E(kin)=35.750 temperature=2.412 | | Etotal =43.265 grad(E)=0.327 E(BOND)=38.286 E(ANGL)=20.534 | | E(DIHE)=6.468 E(IMPR)=19.071 E(VDW )=24.271 E(ELEC)=55.769 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=4.768 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8328.821 E(kin)=4471.057 temperature=301.620 | | Etotal =-12799.878 grad(E)=26.680 E(BOND)=1589.128 E(ANGL)=1260.259 | | E(DIHE)=2279.677 E(IMPR)=234.841 E(VDW )=931.934 E(ELEC)=-19143.112 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=39.944 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.092 E(kin)=41.638 temperature=2.809 | | Etotal =137.520 grad(E)=0.320 E(BOND)=42.534 E(ANGL)=36.599 | | E(DIHE)=10.151 E(IMPR)=24.451 E(VDW )=35.933 E(ELEC)=82.263 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=4.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8552.242 E(kin)=4457.890 temperature=300.732 | | Etotal =-13010.132 grad(E)=26.611 E(BOND)=1647.239 E(ANGL)=1257.082 | | E(DIHE)=2269.969 E(IMPR)=217.369 E(VDW )=1026.939 E(ELEC)=-19475.970 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=43.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8500.646 E(kin)=4455.653 temperature=300.581 | | Etotal =-12956.299 grad(E)=26.512 E(BOND)=1581.871 E(ANGL)=1235.655 | | E(DIHE)=2280.137 E(IMPR)=230.041 E(VDW )=1039.839 E(ELEC)=-19372.206 | | E(HARM)=0.000 E(CDIH)=8.980 E(NCS )=0.000 E(NOE )=39.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.192 E(kin)=18.234 temperature=1.230 | | Etotal =32.348 grad(E)=0.090 E(BOND)=35.810 E(ANGL)=21.996 | | E(DIHE)=6.651 E(IMPR)=13.397 E(VDW )=28.244 E(ELEC)=54.066 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8371.777 E(kin)=4467.206 temperature=301.361 | | Etotal =-12838.983 grad(E)=26.638 E(BOND)=1587.314 E(ANGL)=1254.108 | | E(DIHE)=2279.792 E(IMPR)=233.641 E(VDW )=958.910 E(ELEC)=-19200.385 | | E(HARM)=0.000 E(CDIH)=7.833 E(NCS )=0.000 E(NOE )=39.804 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.876 E(kin)=37.788 temperature=2.549 | | Etotal =137.960 grad(E)=0.290 E(BOND)=41.077 E(ANGL)=35.201 | | E(DIHE)=9.401 E(IMPR)=22.306 E(VDW )=57.887 E(ELEC)=125.088 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 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] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.05927 0.02794 -0.01077 ang. mom. [amu A/ps] : -42923.79788-156035.98135 -55258.91974 kin. ener. [Kcal/mol] : 1.31034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-8826.587 E(kin)=4100.293 temperature=276.609 | | Etotal =-12926.881 grad(E)=26.726 E(BOND)=1622.558 E(ANGL)=1295.760 | | E(DIHE)=2269.969 E(IMPR)=286.624 E(VDW )=1026.939 E(ELEC)=-19475.970 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=43.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9180.383 E(kin)=4057.726 temperature=273.737 | | Etotal =-13238.109 grad(E)=26.040 E(BOND)=1620.201 E(ANGL)=1166.681 | | E(DIHE)=2282.359 E(IMPR)=201.051 E(VDW )=1093.615 E(ELEC)=-19649.403 | | E(HARM)=0.000 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=39.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9076.613 E(kin)=4118.991 temperature=277.870 | | Etotal =-13195.604 grad(E)=26.086 E(BOND)=1560.246 E(ANGL)=1196.382 | | E(DIHE)=2281.489 E(IMPR)=226.264 E(VDW )=1017.841 E(ELEC)=-19520.274 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=35.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.646 E(kin)=44.690 temperature=3.015 | | Etotal =103.848 grad(E)=0.270 E(BOND)=33.556 E(ANGL)=32.288 | | E(DIHE)=5.568 E(IMPR)=22.150 E(VDW )=39.951 E(ELEC)=62.986 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=2.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9349.494 E(kin)=4104.571 temperature=276.897 | | Etotal =-13454.065 grad(E)=25.257 E(BOND)=1527.811 E(ANGL)=1129.511 | | E(DIHE)=2278.100 E(IMPR)=215.328 E(VDW )=1054.979 E(ELEC)=-19707.505 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=42.255 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9273.114 E(kin)=4097.320 temperature=276.408 | | Etotal =-13370.434 grad(E)=25.757 E(BOND)=1544.240 E(ANGL)=1147.065 | | E(DIHE)=2274.769 E(IMPR)=209.298 E(VDW )=1040.961 E(ELEC)=-19637.301 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=44.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.738 E(kin)=25.000 temperature=1.687 | | Etotal =52.117 grad(E)=0.270 E(BOND)=23.063 E(ANGL)=22.613 | | E(DIHE)=5.211 E(IMPR)=7.826 E(VDW )=20.913 E(ELEC)=32.532 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=4.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9174.864 E(kin)=4108.155 temperature=277.139 | | Etotal =-13283.019 grad(E)=25.921 E(BOND)=1552.243 E(ANGL)=1171.724 | | E(DIHE)=2278.129 E(IMPR)=217.781 E(VDW )=1029.401 E(ELEC)=-19578.787 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=39.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.236 E(kin)=37.796 temperature=2.550 | | Etotal =119.965 grad(E)=0.316 E(BOND)=29.883 E(ANGL)=37.216 | | E(DIHE)=6.354 E(IMPR)=18.652 E(VDW )=33.917 E(ELEC)=77.049 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=5.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9456.260 E(kin)=4089.376 temperature=275.872 | | Etotal =-13545.635 grad(E)=25.285 E(BOND)=1516.926 E(ANGL)=1120.651 | | E(DIHE)=2262.121 E(IMPR)=211.963 E(VDW )=1080.801 E(ELEC)=-19780.114 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=37.672 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9414.631 E(kin)=4089.521 temperature=275.882 | | Etotal =-13504.152 grad(E)=25.509 E(BOND)=1532.180 E(ANGL)=1148.963 | | E(DIHE)=2269.611 E(IMPR)=203.198 E(VDW )=1082.625 E(ELEC)=-19782.417 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=34.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.471 E(kin)=23.382 temperature=1.577 | | Etotal =41.404 grad(E)=0.234 E(BOND)=27.262 E(ANGL)=23.747 | | E(DIHE)=4.734 E(IMPR)=7.624 E(VDW )=14.214 E(ELEC)=39.322 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=4.496 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9254.786 E(kin)=4101.944 temperature=276.720 | | Etotal =-13356.730 grad(E)=25.784 E(BOND)=1545.555 E(ANGL)=1164.137 | | E(DIHE)=2275.290 E(IMPR)=212.920 E(VDW )=1047.142 E(ELEC)=-19646.664 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=38.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.781 E(kin)=34.810 temperature=2.348 | | Etotal =145.026 grad(E)=0.350 E(BOND)=30.537 E(ANGL)=35.020 | | E(DIHE)=7.107 E(IMPR)=17.279 E(VDW )=38.259 E(ELEC)=116.994 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=5.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9486.783 E(kin)=4056.475 temperature=273.653 | | Etotal =-13543.258 grad(E)=25.713 E(BOND)=1511.896 E(ANGL)=1186.404 | | E(DIHE)=2254.116 E(IMPR)=232.067 E(VDW )=1070.517 E(ELEC)=-19837.314 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=32.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9478.123 E(kin)=4080.706 temperature=275.287 | | Etotal =-13558.829 grad(E)=25.384 E(BOND)=1527.438 E(ANGL)=1138.156 | | E(DIHE)=2260.825 E(IMPR)=211.956 E(VDW )=1106.131 E(ELEC)=-19846.310 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=35.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.875 E(kin)=28.272 temperature=1.907 | | Etotal =34.238 grad(E)=0.227 E(BOND)=23.965 E(ANGL)=31.717 | | E(DIHE)=9.656 E(IMPR)=9.826 E(VDW )=16.564 E(ELEC)=30.410 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=3.523 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9310.620 E(kin)=4096.634 temperature=276.362 | | Etotal =-13407.255 grad(E)=25.684 E(BOND)=1541.026 E(ANGL)=1157.642 | | E(DIHE)=2271.673 E(IMPR)=212.679 E(VDW )=1061.889 E(ELEC)=-19696.575 | | E(HARM)=0.000 E(CDIH)=6.731 E(NCS )=0.000 E(NOE )=37.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.915 E(kin)=34.543 temperature=2.330 | | Etotal =154.032 grad(E)=0.367 E(BOND)=30.075 E(ANGL)=36.026 | | E(DIHE)=10.021 E(IMPR)=15.756 E(VDW )=42.648 E(ELEC)=134.054 | | E(HARM)=0.000 E(CDIH)=1.940 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.01298 0.02622 -0.00803 ang. mom. [amu A/ps] :-177221.39825 -45145.16315 108541.16912 kin. ener. [Kcal/mol] : 0.27347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-9780.815 E(kin)=3676.255 temperature=248.003 | | Etotal =-13457.071 grad(E)=25.969 E(BOND)=1490.011 E(ANGL)=1223.295 | | E(DIHE)=2254.116 E(IMPR)=303.248 E(VDW )=1070.517 E(ELEC)=-19837.314 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=32.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10181.867 E(kin)=3773.442 temperature=254.559 | | Etotal =-13955.309 grad(E)=24.188 E(BOND)=1444.411 E(ANGL)=1052.489 | | E(DIHE)=2267.643 E(IMPR)=213.408 E(VDW )=1084.224 E(ELEC)=-20064.731 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=43.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10013.367 E(kin)=3756.285 temperature=253.402 | | Etotal =-13769.652 grad(E)=24.703 E(BOND)=1454.743 E(ANGL)=1088.199 | | E(DIHE)=2271.198 E(IMPR)=220.096 E(VDW )=1081.595 E(ELEC)=-19932.468 | | E(HARM)=0.000 E(CDIH)=7.406 E(NCS )=0.000 E(NOE )=39.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.230 E(kin)=33.857 temperature=2.284 | | Etotal =103.805 grad(E)=0.406 E(BOND)=24.929 E(ANGL)=34.860 | | E(DIHE)=8.034 E(IMPR)=20.334 E(VDW )=14.438 E(ELEC)=58.392 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=4.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10276.927 E(kin)=3756.722 temperature=253.431 | | Etotal =-14033.649 grad(E)=23.702 E(BOND)=1436.151 E(ANGL)=1059.271 | | E(DIHE)=2265.040 E(IMPR)=204.882 E(VDW )=1255.914 E(ELEC)=-20300.775 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=39.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10232.342 E(kin)=3715.990 temperature=250.683 | | Etotal =-13948.332 grad(E)=24.362 E(BOND)=1435.775 E(ANGL)=1057.493 | | E(DIHE)=2272.219 E(IMPR)=208.932 E(VDW )=1204.340 E(ELEC)=-20169.261 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=36.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.586 E(kin)=31.167 temperature=2.103 | | Etotal =41.501 grad(E)=0.380 E(BOND)=25.806 E(ANGL)=27.872 | | E(DIHE)=5.028 E(IMPR)=6.991 E(VDW )=47.694 E(ELEC)=71.250 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=3.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10122.855 E(kin)=3736.137 temperature=252.042 | | Etotal =-13858.992 grad(E)=24.532 E(BOND)=1445.259 E(ANGL)=1072.846 | | E(DIHE)=2271.708 E(IMPR)=214.514 E(VDW )=1142.967 E(ELEC)=-20050.864 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=38.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.428 E(kin)=38.272 temperature=2.582 | | Etotal =119.292 grad(E)=0.428 E(BOND)=27.086 E(ANGL)=35.096 | | E(DIHE)=6.721 E(IMPR)=16.196 E(VDW )=70.769 E(ELEC)=135.133 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=4.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10383.650 E(kin)=3729.861 temperature=251.619 | | Etotal =-14113.511 grad(E)=24.057 E(BOND)=1426.575 E(ANGL)=1051.834 | | E(DIHE)=2262.275 E(IMPR)=193.529 E(VDW )=1186.488 E(ELEC)=-20273.195 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=36.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10333.084 E(kin)=3719.420 temperature=250.915 | | Etotal =-14052.504 grad(E)=24.221 E(BOND)=1429.788 E(ANGL)=1036.169 | | E(DIHE)=2265.358 E(IMPR)=206.174 E(VDW )=1220.295 E(ELEC)=-20257.039 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=42.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.638 E(kin)=28.857 temperature=1.947 | | Etotal =39.185 grad(E)=0.278 E(BOND)=23.713 E(ANGL)=24.388 | | E(DIHE)=3.503 E(IMPR)=11.447 E(VDW )=30.791 E(ELEC)=31.779 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=2.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10192.931 E(kin)=3730.565 temperature=251.666 | | Etotal =-13923.496 grad(E)=24.428 E(BOND)=1440.102 E(ANGL)=1060.620 | | E(DIHE)=2269.592 E(IMPR)=211.734 E(VDW )=1168.743 E(ELEC)=-20119.589 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=39.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.075 E(kin)=36.279 temperature=2.447 | | Etotal =135.353 grad(E)=0.412 E(BOND)=27.013 E(ANGL)=36.309 | | E(DIHE)=6.570 E(IMPR)=15.298 E(VDW )=70.595 E(ELEC)=148.178 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=4.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10395.491 E(kin)=3707.768 temperature=250.129 | | Etotal =-14103.260 grad(E)=24.196 E(BOND)=1434.533 E(ANGL)=1026.772 | | E(DIHE)=2259.347 E(IMPR)=208.946 E(VDW )=1158.029 E(ELEC)=-20247.021 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=52.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10377.743 E(kin)=3707.287 temperature=250.096 | | Etotal =-14085.030 grad(E)=24.147 E(BOND)=1418.703 E(ANGL)=1062.078 | | E(DIHE)=2256.938 E(IMPR)=203.021 E(VDW )=1176.354 E(ELEC)=-20247.898 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=38.297 | | 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)=10.152 E(kin)=24.078 temperature=1.624 | | Etotal =24.920 grad(E)=0.166 E(BOND)=24.038 E(ANGL)=26.923 | | E(DIHE)=3.761 E(IMPR)=5.888 E(VDW )=12.392 E(ELEC)=28.601 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10239.134 E(kin)=3724.745 temperature=251.274 | | Etotal =-13963.879 grad(E)=24.358 E(BOND)=1434.752 E(ANGL)=1060.985 | | E(DIHE)=2266.428 E(IMPR)=209.556 E(VDW )=1170.646 E(ELEC)=-20151.666 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=39.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.715 E(kin)=35.124 temperature=2.369 | | Etotal =137.069 grad(E)=0.386 E(BOND)=27.886 E(ANGL)=34.211 | | E(DIHE)=8.120 E(IMPR)=14.086 E(VDW )=61.538 E(ELEC)=140.566 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=4.347 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.00022 -0.02339 0.01289 ang. mom. [amu A/ps] : -8052.57756 205727.22139 14375.51239 kin. ener. [Kcal/mol] : 0.21201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-10695.698 E(kin)=3331.247 temperature=224.728 | | Etotal =-14026.945 grad(E)=24.623 E(BOND)=1413.084 E(ANGL)=1061.874 | | E(DIHE)=2259.347 E(IMPR)=271.607 E(VDW )=1158.029 E(ELEC)=-20247.021 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=52.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11100.696 E(kin)=3371.544 temperature=227.447 | | Etotal =-14472.239 grad(E)=23.349 E(BOND)=1367.232 E(ANGL)=957.855 | | E(DIHE)=2265.694 E(IMPR)=183.049 E(VDW )=1170.691 E(ELEC)=-20457.604 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=34.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10960.066 E(kin)=3385.469 temperature=228.386 | | Etotal =-14345.535 grad(E)=23.691 E(BOND)=1365.579 E(ANGL)=983.966 | | E(DIHE)=2268.375 E(IMPR)=205.986 E(VDW )=1108.889 E(ELEC)=-20326.419 | | E(HARM)=0.000 E(CDIH)=7.687 E(NCS )=0.000 E(NOE )=40.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.534 E(kin)=37.680 temperature=2.542 | | Etotal =110.858 grad(E)=0.345 E(BOND)=32.308 E(ANGL)=30.977 | | E(DIHE)=4.969 E(IMPR)=16.479 E(VDW )=29.259 E(ELEC)=50.249 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11227.877 E(kin)=3355.966 temperature=226.396 | | Etotal =-14583.843 grad(E)=22.813 E(BOND)=1385.519 E(ANGL)=936.167 | | E(DIHE)=2273.971 E(IMPR)=202.134 E(VDW )=1225.340 E(ELEC)=-20649.704 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=37.713 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11187.054 E(kin)=3349.351 temperature=225.949 | | Etotal =-14536.404 grad(E)=23.293 E(BOND)=1359.295 E(ANGL)=948.438 | | E(DIHE)=2268.901 E(IMPR)=186.419 E(VDW )=1220.432 E(ELEC)=-20562.108 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=37.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.256 E(kin)=25.142 temperature=1.696 | | Etotal =35.535 grad(E)=0.281 E(BOND)=28.693 E(ANGL)=18.857 | | E(DIHE)=5.540 E(IMPR)=8.424 E(VDW )=17.997 E(ELEC)=47.376 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11073.560 E(kin)=3367.410 temperature=227.168 | | Etotal =-14440.970 grad(E)=23.492 E(BOND)=1362.437 E(ANGL)=966.202 | | E(DIHE)=2268.638 E(IMPR)=196.202 E(VDW )=1164.660 E(ELEC)=-20444.263 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=39.075 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.401 E(kin)=36.771 temperature=2.481 | | Etotal =126.031 grad(E)=0.372 E(BOND)=30.715 E(ANGL)=31.195 | | E(DIHE)=5.269 E(IMPR)=16.340 E(VDW )=60.832 E(ELEC)=127.562 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11292.184 E(kin)=3329.986 temperature=224.643 | | Etotal =-14622.170 grad(E)=23.301 E(BOND)=1358.715 E(ANGL)=945.895 | | E(DIHE)=2274.214 E(IMPR)=198.390 E(VDW )=1210.743 E(ELEC)=-20644.488 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=28.193 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11278.430 E(kin)=3343.619 temperature=225.563 | | Etotal =-14622.049 grad(E)=23.156 E(BOND)=1338.226 E(ANGL)=939.677 | | E(DIHE)=2271.149 E(IMPR)=189.175 E(VDW )=1215.652 E(ELEC)=-20616.381 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=34.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.998 E(kin)=25.425 temperature=1.715 | | Etotal =34.739 grad(E)=0.312 E(BOND)=23.964 E(ANGL)=23.171 | | E(DIHE)=4.063 E(IMPR)=6.639 E(VDW )=13.269 E(ELEC)=22.691 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=2.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11141.850 E(kin)=3359.480 temperature=226.633 | | Etotal =-14501.330 grad(E)=23.380 E(BOND)=1354.367 E(ANGL)=957.360 | | E(DIHE)=2269.475 E(IMPR)=193.860 E(VDW )=1181.658 E(ELEC)=-20501.636 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=37.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.614 E(kin)=35.251 temperature=2.378 | | Etotal =135.197 grad(E)=0.387 E(BOND)=30.832 E(ANGL)=31.370 | | E(DIHE)=5.041 E(IMPR)=14.271 E(VDW )=55.709 E(ELEC)=132.676 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=5.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11268.125 E(kin)=3360.890 temperature=226.728 | | Etotal =-14629.016 grad(E)=23.373 E(BOND)=1353.248 E(ANGL)=968.555 | | E(DIHE)=2264.470 E(IMPR)=186.821 E(VDW )=1191.899 E(ELEC)=-20637.205 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=35.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11301.930 E(kin)=3333.761 temperature=224.898 | | Etotal =-14635.690 grad(E)=23.141 E(BOND)=1330.800 E(ANGL)=943.564 | | E(DIHE)=2274.117 E(IMPR)=191.992 E(VDW )=1200.537 E(ELEC)=-20619.106 | | E(HARM)=0.000 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=35.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.395 E(kin)=24.036 temperature=1.621 | | Etotal =28.667 grad(E)=0.263 E(BOND)=24.549 E(ANGL)=18.630 | | E(DIHE)=8.832 E(IMPR)=10.064 E(VDW )=10.820 E(ELEC)=26.593 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=2.696 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11181.870 E(kin)=3353.050 temperature=226.199 | | Etotal =-14534.920 grad(E)=23.321 E(BOND)=1348.475 E(ANGL)=953.911 | | E(DIHE)=2270.635 E(IMPR)=193.393 E(VDW )=1186.378 E(ELEC)=-20531.003 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=37.051 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.488 E(kin)=34.647 temperature=2.337 | | Etotal =131.525 grad(E)=0.375 E(BOND)=31.109 E(ANGL)=29.334 | | E(DIHE)=6.527 E(IMPR)=13.368 E(VDW )=49.231 E(ELEC)=126.358 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=4.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.00845 0.01570 0.00106 ang. mom. [amu A/ps] : -71168.68381-166553.51295 82197.37147 kin. ener. [Kcal/mol] : 0.09484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-11699.164 E(kin)=2900.500 temperature=195.670 | | Etotal =-14599.664 grad(E)=23.494 E(BOND)=1335.036 E(ANGL)=1001.351 | | E(DIHE)=2264.470 E(IMPR)=201.588 E(VDW )=1191.899 E(ELEC)=-20637.205 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=35.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12042.053 E(kin)=2982.429 temperature=201.197 | | Etotal =-15024.482 grad(E)=22.375 E(BOND)=1308.385 E(ANGL)=863.225 | | E(DIHE)=2264.258 E(IMPR)=170.558 E(VDW )=1246.485 E(ELEC)=-20920.040 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=32.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11876.082 E(kin)=3007.973 temperature=202.920 | | Etotal =-14884.055 grad(E)=22.673 E(BOND)=1289.789 E(ANGL)=896.853 | | E(DIHE)=2270.299 E(IMPR)=179.189 E(VDW )=1222.368 E(ELEC)=-20783.669 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=35.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.791 E(kin)=21.015 temperature=1.418 | | Etotal =103.572 grad(E)=0.278 E(BOND)=26.066 E(ANGL)=25.513 | | E(DIHE)=6.904 E(IMPR)=11.649 E(VDW )=22.679 E(ELEC)=95.331 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=3.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12173.030 E(kin)=2950.312 temperature=199.030 | | Etotal =-15123.342 grad(E)=22.199 E(BOND)=1307.609 E(ANGL)=883.797 | | E(DIHE)=2263.765 E(IMPR)=178.658 E(VDW )=1382.143 E(ELEC)=-21179.162 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=35.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12109.958 E(kin)=2979.824 temperature=201.021 | | Etotal =-15089.782 grad(E)=22.270 E(BOND)=1278.509 E(ANGL)=873.580 | | E(DIHE)=2266.459 E(IMPR)=174.755 E(VDW )=1337.913 E(ELEC)=-21066.068 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=38.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.579 E(kin)=15.874 temperature=1.071 | | Etotal =41.980 grad(E)=0.176 E(BOND)=24.164 E(ANGL)=10.880 | | E(DIHE)=4.083 E(IMPR)=5.235 E(VDW )=33.445 E(ELEC)=75.732 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=3.262 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11993.020 E(kin)=2993.898 temperature=201.970 | | Etotal =-14986.918 grad(E)=22.471 E(BOND)=1284.149 E(ANGL)=885.216 | | E(DIHE)=2268.379 E(IMPR)=176.972 E(VDW )=1280.140 E(ELEC)=-20924.869 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=37.364 | | E(COUP)=0.000 E(CARB)=0.000 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)=142.127 E(kin)=23.343 temperature=1.575 | | Etotal =129.714 grad(E)=0.308 E(BOND)=25.758 E(ANGL)=22.805 | | E(DIHE)=5.988 E(IMPR)=9.299 E(VDW )=64.452 E(ELEC)=165.375 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=3.742 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12223.102 E(kin)=2967.108 temperature=200.163 | | Etotal =-15190.210 grad(E)=22.011 E(BOND)=1308.774 E(ANGL)=862.468 | | E(DIHE)=2272.369 E(IMPR)=167.768 E(VDW )=1327.787 E(ELEC)=-21166.772 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=32.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12182.706 E(kin)=2971.207 temperature=200.440 | | Etotal =-15153.913 grad(E)=22.158 E(BOND)=1277.902 E(ANGL)=869.881 | | E(DIHE)=2263.552 E(IMPR)=171.390 E(VDW )=1349.364 E(ELEC)=-21129.129 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=37.505 | | 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)=16.054 E(kin)=15.344 temperature=1.035 | | Etotal =24.876 grad(E)=0.112 E(BOND)=26.332 E(ANGL)=13.075 | | E(DIHE)=5.500 E(IMPR)=6.472 E(VDW )=18.218 E(ELEC)=20.876 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=3.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12056.249 E(kin)=2986.335 temperature=201.460 | | Etotal =-15042.583 grad(E)=22.367 E(BOND)=1282.067 E(ANGL)=880.105 | | E(DIHE)=2266.770 E(IMPR)=175.111 E(VDW )=1303.215 E(ELEC)=-20992.956 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=37.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.793 E(kin)=23.583 temperature=1.591 | | Etotal =132.742 grad(E)=0.299 E(BOND)=26.117 E(ANGL)=21.353 | | E(DIHE)=6.258 E(IMPR)=8.862 E(VDW )=62.809 E(ELEC)=166.281 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=3.790 | | 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 658331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12198.702 E(kin)=2965.842 temperature=200.078 | | Etotal =-15164.545 grad(E)=22.062 E(BOND)=1282.413 E(ANGL)=891.494 | | E(DIHE)=2259.959 E(IMPR)=186.339 E(VDW )=1330.519 E(ELEC)=-21161.307 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=41.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12210.235 E(kin)=2961.391 temperature=199.777 | | Etotal =-15171.627 grad(E)=22.097 E(BOND)=1270.317 E(ANGL)=871.096 | | E(DIHE)=2267.216 E(IMPR)=178.908 E(VDW )=1341.678 E(ELEC)=-21147.354 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=39.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.261 E(kin)=14.138 temperature=0.954 | | Etotal =14.407 grad(E)=0.113 E(BOND)=24.005 E(ANGL)=14.550 | | E(DIHE)=4.762 E(IMPR)=11.306 E(VDW )=16.801 E(ELEC)=20.983 | | E(HARM)=0.000 E(CDIH)=1.870 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12094.745 E(kin)=2980.099 temperature=201.039 | | Etotal =-15074.844 grad(E)=22.300 E(BOND)=1279.129 E(ANGL)=877.852 | | E(DIHE)=2266.882 E(IMPR)=176.060 E(VDW )=1312.831 E(ELEC)=-21031.555 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=37.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.586 E(kin)=24.161 temperature=1.630 | | Etotal =128.022 grad(E)=0.289 E(BOND)=26.106 E(ANGL)=20.251 | | E(DIHE)=5.923 E(IMPR)=9.673 E(VDW )=57.504 E(ELEC)=159.113 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=3.788 | | E(COUP)=0.000 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] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.00070 0.00391 0.00812 ang. mom. [amu A/ps] : 28116.15925-149822.44109 -2690.29090 kin. ener. [Kcal/mol] : 0.02429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-12577.336 E(kin)=2563.567 temperature=172.940 | | Etotal =-15140.903 grad(E)=22.155 E(BOND)=1265.616 E(ANGL)=923.451 | | E(DIHE)=2259.959 E(IMPR)=194.822 E(VDW )=1330.519 E(ELEC)=-21161.307 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=41.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12969.704 E(kin)=2618.821 temperature=176.667 | | Etotal =-15588.525 grad(E)=20.663 E(BOND)=1207.215 E(ANGL)=781.207 | | E(DIHE)=2256.061 E(IMPR)=156.924 E(VDW )=1410.842 E(ELEC)=-21446.246 | | E(HARM)=0.000 E(CDIH)=8.214 E(NCS )=0.000 E(NOE )=37.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12803.381 E(kin)=2642.683 temperature=178.277 | | Etotal =-15446.064 grad(E)=21.004 E(BOND)=1207.800 E(ANGL)=811.338 | | E(DIHE)=2258.452 E(IMPR)=166.832 E(VDW )=1361.948 E(ELEC)=-21297.159 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=38.739 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.367 E(kin)=30.464 temperature=2.055 | | Etotal =107.716 grad(E)=0.355 E(BOND)=29.966 E(ANGL)=33.122 | | E(DIHE)=4.608 E(IMPR)=8.692 E(VDW )=37.273 E(ELEC)=99.464 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=1.817 | | 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 660079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13042.367 E(kin)=2596.922 temperature=175.190 | | Etotal =-15639.288 grad(E)=20.495 E(BOND)=1202.794 E(ANGL)=796.133 | | E(DIHE)=2258.900 E(IMPR)=156.139 E(VDW )=1440.000 E(ELEC)=-21538.264 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=39.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13017.713 E(kin)=2602.252 temperature=175.550 | | Etotal =-15619.965 grad(E)=20.593 E(BOND)=1193.484 E(ANGL)=773.761 | | E(DIHE)=2257.373 E(IMPR)=158.996 E(VDW )=1429.709 E(ELEC)=-21477.636 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=38.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.312 E(kin)=19.937 temperature=1.345 | | Etotal =26.801 grad(E)=0.200 E(BOND)=26.047 E(ANGL)=14.558 | | E(DIHE)=5.231 E(IMPR)=6.196 E(VDW )=17.962 E(ELEC)=40.650 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=2.576 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12910.547 E(kin)=2622.467 temperature=176.913 | | Etotal =-15533.014 grad(E)=20.799 E(BOND)=1200.642 E(ANGL)=792.550 | | E(DIHE)=2257.913 E(IMPR)=162.914 E(VDW )=1395.828 E(ELEC)=-21387.397 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=38.861 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.973 E(kin)=32.732 temperature=2.208 | | Etotal =117.136 grad(E)=0.354 E(BOND)=28.973 E(ANGL)=31.741 | | E(DIHE)=4.959 E(IMPR)=8.504 E(VDW )=44.764 E(ELEC)=117.965 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13037.610 E(kin)=2625.152 temperature=177.094 | | Etotal =-15662.762 grad(E)=20.456 E(BOND)=1177.324 E(ANGL)=750.553 | | E(DIHE)=2257.941 E(IMPR)=155.587 E(VDW )=1387.785 E(ELEC)=-21435.158 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=36.809 | | 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)=-13026.629 E(kin)=2594.532 temperature=175.029 | | Etotal =-15621.161 grad(E)=20.566 E(BOND)=1186.926 E(ANGL)=774.558 | | E(DIHE)=2254.670 E(IMPR)=159.250 E(VDW )=1434.298 E(ELEC)=-21477.828 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=41.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.303 E(kin)=17.609 temperature=1.188 | | Etotal =20.751 grad(E)=0.107 E(BOND)=22.567 E(ANGL)=14.288 | | E(DIHE)=4.290 E(IMPR)=5.105 E(VDW )=24.248 E(ELEC)=42.079 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=3.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12949.241 E(kin)=2613.156 temperature=176.285 | | Etotal =-15562.397 grad(E)=20.721 E(BOND)=1196.070 E(ANGL)=786.553 | | E(DIHE)=2256.832 E(IMPR)=161.693 E(VDW )=1408.652 E(ELEC)=-21417.541 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=39.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.745 E(kin)=31.481 temperature=2.124 | | Etotal =104.964 grad(E)=0.315 E(BOND)=27.771 E(ANGL)=28.489 | | E(DIHE)=4.986 E(IMPR)=7.738 E(VDW )=43.136 E(ELEC)=108.095 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=2.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13008.221 E(kin)=2597.829 temperature=175.251 | | Etotal =-15606.050 grad(E)=20.627 E(BOND)=1185.021 E(ANGL)=795.602 | | E(DIHE)=2254.587 E(IMPR)=167.353 E(VDW )=1355.866 E(ELEC)=-21409.695 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=40.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13044.142 E(kin)=2589.956 temperature=174.720 | | Etotal =-15634.098 grad(E)=20.521 E(BOND)=1181.238 E(ANGL)=777.809 | | E(DIHE)=2256.521 E(IMPR)=160.292 E(VDW )=1355.143 E(ELEC)=-21408.777 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=38.268 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.025 E(kin)=15.889 temperature=1.072 | | Etotal =23.285 grad(E)=0.134 E(BOND)=23.561 E(ANGL)=14.272 | | E(DIHE)=4.289 E(IMPR)=6.357 E(VDW )=19.007 E(ELEC)=32.199 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=2.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12972.966 E(kin)=2607.356 temperature=175.894 | | Etotal =-15580.322 grad(E)=20.671 E(BOND)=1192.362 E(ANGL)=784.367 | | E(DIHE)=2256.754 E(IMPR)=161.343 E(VDW )=1395.275 E(ELEC)=-21415.350 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=39.341 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.796 E(kin)=30.122 temperature=2.032 | | Etotal =96.760 grad(E)=0.294 E(BOND)=27.540 E(ANGL)=25.961 | | E(DIHE)=4.823 E(IMPR)=7.442 E(VDW )=44.974 E(ELEC)=95.063 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.720 | | E(COUP)=0.000 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] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.02573 -0.00026 0.00438 ang. mom. [amu A/ps] :-108972.31643-117446.40236 -63054.08221 kin. ener. [Kcal/mol] : 0.20241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-13315.753 E(kin)=2264.021 temperature=152.732 | | Etotal =-15579.775 grad(E)=20.778 E(BOND)=1176.763 E(ANGL)=823.361 | | E(DIHE)=2254.587 E(IMPR)=174.127 E(VDW )=1355.866 E(ELEC)=-21409.695 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=40.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13767.457 E(kin)=2275.739 temperature=153.523 | | Etotal =-16043.196 grad(E)=19.322 E(BOND)=1091.791 E(ANGL)=695.069 | | E(DIHE)=2257.493 E(IMPR)=147.047 E(VDW )=1404.014 E(ELEC)=-21680.435 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=34.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13599.162 E(kin)=2278.891 temperature=153.736 | | Etotal =-15878.053 grad(E)=19.756 E(BOND)=1128.455 E(ANGL)=731.835 | | E(DIHE)=2260.764 E(IMPR)=154.595 E(VDW )=1346.385 E(ELEC)=-21543.801 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=37.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.755 E(kin)=29.135 temperature=1.965 | | Etotal =113.886 grad(E)=0.312 E(BOND)=29.472 E(ANGL)=24.999 | | E(DIHE)=3.833 E(IMPR)=5.250 E(VDW )=35.917 E(ELEC)=109.783 | | E(HARM)=0.000 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=2.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13901.666 E(kin)=2239.085 temperature=151.050 | | Etotal =-16140.751 grad(E)=19.108 E(BOND)=1099.495 E(ANGL)=707.742 | | E(DIHE)=2258.830 E(IMPR)=142.759 E(VDW )=1507.239 E(ELEC)=-21894.711 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=34.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13837.749 E(kin)=2238.985 temperature=151.043 | | Etotal =-16076.733 grad(E)=19.279 E(BOND)=1102.927 E(ANGL)=699.442 | | E(DIHE)=2261.592 E(IMPR)=145.911 E(VDW )=1471.476 E(ELEC)=-21800.128 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=37.172 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.280 E(kin)=15.625 temperature=1.054 | | Etotal =41.473 grad(E)=0.173 E(BOND)=28.337 E(ANGL)=12.264 | | E(DIHE)=4.176 E(IMPR)=6.908 E(VDW )=30.587 E(ELEC)=75.491 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=2.211 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13718.455 E(kin)=2258.938 temperature=152.389 | | Etotal =-15977.393 grad(E)=19.517 E(BOND)=1115.691 E(ANGL)=715.639 | | E(DIHE)=2261.178 E(IMPR)=150.253 E(VDW )=1408.930 E(ELEC)=-21671.964 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=37.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.494 E(kin)=30.735 temperature=2.073 | | Etotal =131.200 grad(E)=0.347 E(BOND)=31.603 E(ANGL)=25.495 | | E(DIHE)=4.029 E(IMPR)=7.517 E(VDW )=70.886 E(ELEC)=159.064 | | E(HARM)=0.000 E(CDIH)=1.569 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 | ------------------------------------------------------------------------------- NBONDS: found 662778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13929.538 E(kin)=2246.022 temperature=151.518 | | Etotal =-16175.561 grad(E)=18.767 E(BOND)=1068.458 E(ANGL)=688.566 | | E(DIHE)=2254.525 E(IMPR)=141.969 E(VDW )=1524.316 E(ELEC)=-21897.193 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=39.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13930.107 E(kin)=2226.875 temperature=150.227 | | Etotal =-16156.982 grad(E)=19.060 E(BOND)=1100.125 E(ANGL)=691.393 | | E(DIHE)=2253.174 E(IMPR)=143.781 E(VDW )=1508.089 E(ELEC)=-21893.028 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=34.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.718 E(kin)=17.647 temperature=1.190 | | Etotal =16.105 grad(E)=0.173 E(BOND)=26.544 E(ANGL)=13.125 | | E(DIHE)=4.345 E(IMPR)=5.405 E(VDW )=8.346 E(ELEC)=25.575 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=2.221 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13789.006 E(kin)=2248.250 temperature=151.668 | | Etotal =-16037.256 grad(E)=19.365 E(BOND)=1110.502 E(ANGL)=707.557 | | E(DIHE)=2258.510 E(IMPR)=148.096 E(VDW )=1441.983 E(ELEC)=-21745.652 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=36.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.552 E(kin)=31.016 temperature=2.092 | | Etotal =136.855 grad(E)=0.370 E(BOND)=30.895 E(ANGL)=24.928 | | E(DIHE)=5.599 E(IMPR)=7.531 E(VDW )=74.552 E(ELEC)=167.169 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=2.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13955.758 E(kin)=2193.374 temperature=147.966 | | Etotal =-16149.132 grad(E)=19.052 E(BOND)=1095.273 E(ANGL)=717.171 | | E(DIHE)=2270.087 E(IMPR)=142.346 E(VDW )=1538.242 E(ELEC)=-21961.466 | | E(HARM)=0.000 E(CDIH)=8.931 E(NCS )=0.000 E(NOE )=40.284 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13938.519 E(kin)=2225.587 temperature=150.140 | | Etotal =-16164.107 grad(E)=19.037 E(BOND)=1099.248 E(ANGL)=700.109 | | E(DIHE)=2259.571 E(IMPR)=141.669 E(VDW )=1511.871 E(ELEC)=-21920.835 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=38.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.540 E(kin)=17.936 temperature=1.210 | | Etotal =23.593 grad(E)=0.192 E(BOND)=25.466 E(ANGL)=13.650 | | E(DIHE)=5.062 E(IMPR)=6.139 E(VDW )=13.752 E(ELEC)=35.459 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=4.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13826.384 E(kin)=2242.585 temperature=151.286 | | Etotal =-16068.969 grad(E)=19.283 E(BOND)=1107.689 E(ANGL)=705.695 | | E(DIHE)=2258.775 E(IMPR)=146.489 E(VDW )=1459.455 E(ELEC)=-21789.448 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=36.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.383 E(kin)=29.970 temperature=2.022 | | Etotal =131.161 grad(E)=0.363 E(BOND)=30.029 E(ANGL)=22.870 | | E(DIHE)=5.489 E(IMPR)=7.726 E(VDW )=71.635 E(ELEC)=164.401 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=3.284 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.00603 0.00461 -0.00678 ang. mom. [amu A/ps] : -78013.60835-110545.26288 -22050.79483 kin. ener. [Kcal/mol] : 0.03079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-14279.452 E(kin)=1837.260 temperature=123.943 | | Etotal =-16116.712 grad(E)=19.249 E(BOND)=1095.273 E(ANGL)=744.131 | | E(DIHE)=2270.087 E(IMPR)=147.806 E(VDW )=1538.242 E(ELEC)=-21961.466 | | E(HARM)=0.000 E(CDIH)=8.931 E(NCS )=0.000 E(NOE )=40.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14672.267 E(kin)=1873.794 temperature=126.407 | | Etotal =-16546.061 grad(E)=17.766 E(BOND)=1060.060 E(ANGL)=629.578 | | E(DIHE)=2266.207 E(IMPR)=113.243 E(VDW )=1582.682 E(ELEC)=-22240.251 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=36.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14505.320 E(kin)=1901.587 temperature=128.282 | | Etotal =-16406.907 grad(E)=18.045 E(BOND)=1059.164 E(ANGL)=648.404 | | E(DIHE)=2265.479 E(IMPR)=135.496 E(VDW )=1552.768 E(ELEC)=-22109.779 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=35.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.957 E(kin)=21.670 temperature=1.462 | | Etotal =110.519 grad(E)=0.366 E(BOND)=16.272 E(ANGL)=27.071 | | E(DIHE)=2.105 E(IMPR)=6.708 E(VDW )=11.807 E(ELEC)=80.105 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=2.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14770.731 E(kin)=1873.841 temperature=126.411 | | Etotal =-16644.572 grad(E)=17.315 E(BOND)=1041.519 E(ANGL)=596.396 | | E(DIHE)=2252.620 E(IMPR)=118.498 E(VDW )=1675.972 E(ELEC)=-22375.203 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=40.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14721.361 E(kin)=1864.518 temperature=125.782 | | Etotal =-16585.879 grad(E)=17.573 E(BOND)=1034.913 E(ANGL)=608.689 | | E(DIHE)=2257.710 E(IMPR)=127.291 E(VDW )=1625.021 E(ELEC)=-22281.442 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=36.828 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.950 E(kin)=12.923 temperature=0.872 | | Etotal =30.492 grad(E)=0.227 E(BOND)=12.689 E(ANGL)=12.708 | | E(DIHE)=4.974 E(IMPR)=5.454 E(VDW )=30.054 E(ELEC)=55.111 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14613.340 E(kin)=1883.053 temperature=127.032 | | Etotal =-16496.393 grad(E)=17.809 E(BOND)=1047.039 E(ANGL)=628.547 | | E(DIHE)=2261.594 E(IMPR)=131.394 E(VDW )=1588.894 E(ELEC)=-22195.610 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=36.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.434 E(kin)=25.726 temperature=1.735 | | Etotal =120.747 grad(E)=0.385 E(BOND)=18.972 E(ANGL)=29.008 | | E(DIHE)=5.447 E(IMPR)=7.362 E(VDW )=42.737 E(ELEC)=109.973 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=2.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14755.189 E(kin)=1847.284 temperature=124.619 | | Etotal =-16602.472 grad(E)=17.430 E(BOND)=1031.094 E(ANGL)=606.931 | | E(DIHE)=2255.520 E(IMPR)=132.725 E(VDW )=1583.246 E(ELEC)=-22249.430 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=34.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14766.207 E(kin)=1850.392 temperature=124.829 | | Etotal =-16616.599 grad(E)=17.488 E(BOND)=1030.085 E(ANGL)=612.097 | | E(DIHE)=2253.121 E(IMPR)=127.666 E(VDW )=1632.636 E(ELEC)=-22312.980 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=37.145 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.469 E(kin)=13.572 temperature=0.916 | | Etotal =19.266 grad(E)=0.207 E(BOND)=11.550 E(ANGL)=13.304 | | E(DIHE)=3.990 E(IMPR)=6.217 E(VDW )=24.822 E(ELEC)=33.347 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=2.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14664.296 E(kin)=1872.166 temperature=126.298 | | Etotal =-16536.462 grad(E)=17.702 E(BOND)=1041.388 E(ANGL)=623.064 | | E(DIHE)=2258.770 E(IMPR)=130.151 E(VDW )=1603.475 E(ELEC)=-22234.734 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=36.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.962 E(kin)=27.197 temperature=1.835 | | Etotal =114.257 grad(E)=0.369 E(BOND)=18.663 E(ANGL)=26.079 | | E(DIHE)=6.406 E(IMPR)=7.218 E(VDW )=42.991 E(ELEC)=107.213 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=2.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14747.671 E(kin)=1884.601 temperature=127.136 | | Etotal =-16632.272 grad(E)=17.440 E(BOND)=1014.158 E(ANGL)=602.422 | | E(DIHE)=2251.036 E(IMPR)=132.662 E(VDW )=1510.037 E(ELEC)=-22185.393 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=38.629 | | 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)=-14744.006 E(kin)=1852.970 temperature=125.003 | | Etotal =-16596.976 grad(E)=17.550 E(BOND)=1027.471 E(ANGL)=609.815 | | E(DIHE)=2254.103 E(IMPR)=133.930 E(VDW )=1557.580 E(ELEC)=-22221.694 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=36.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.628 E(kin)=13.029 temperature=0.879 | | Etotal =15.755 grad(E)=0.114 E(BOND)=15.383 E(ANGL)=12.496 | | E(DIHE)=3.776 E(IMPR)=4.879 E(VDW )=29.743 E(ELEC)=38.698 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14684.223 E(kin)=1867.367 temperature=125.974 | | Etotal =-16551.590 grad(E)=17.664 E(BOND)=1037.908 E(ANGL)=619.751 | | E(DIHE)=2257.603 E(IMPR)=131.096 E(VDW )=1592.001 E(ELEC)=-22231.474 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=36.602 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.986 E(kin)=25.812 temperature=1.741 | | Etotal =102.663 grad(E)=0.331 E(BOND)=18.886 E(ANGL)=24.126 | | E(DIHE)=6.199 E(IMPR)=6.907 E(VDW )=44.746 E(ELEC)=95.012 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=2.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.00016 -0.02272 0.00725 ang. mom. [amu A/ps] : 42549.53444 -86281.62725 -90145.68520 kin. ener. [Kcal/mol] : 0.16897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-15152.459 E(kin)=1460.805 temperature=98.547 | | Etotal =-16613.265 grad(E)=17.549 E(BOND)=1014.158 E(ANGL)=621.429 | | E(DIHE)=2251.036 E(IMPR)=132.662 E(VDW )=1510.037 E(ELEC)=-22185.393 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=38.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15485.547 E(kin)=1492.405 temperature=100.679 | | Etotal =-16977.952 grad(E)=15.956 E(BOND)=958.822 E(ANGL)=537.031 | | E(DIHE)=2252.056 E(IMPR)=117.135 E(VDW )=1587.612 E(ELEC)=-22470.394 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=35.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15354.062 E(kin)=1523.177 temperature=102.755 | | Etotal =-16877.239 grad(E)=16.314 E(BOND)=965.343 E(ANGL)=553.306 | | E(DIHE)=2248.765 E(IMPR)=122.876 E(VDW )=1539.581 E(ELEC)=-22348.852 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=36.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.430 E(kin)=24.368 temperature=1.644 | | Etotal =90.628 grad(E)=0.341 E(BOND)=18.101 E(ANGL)=18.741 | | E(DIHE)=2.731 E(IMPR)=4.978 E(VDW )=31.185 E(ELEC)=89.374 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=2.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15554.203 E(kin)=1502.372 temperature=101.351 | | Etotal =-17056.575 grad(E)=15.491 E(BOND)=965.779 E(ANGL)=509.826 | | E(DIHE)=2255.555 E(IMPR)=112.973 E(VDW )=1660.510 E(ELEC)=-22601.347 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=36.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15541.077 E(kin)=1490.552 temperature=100.554 | | Etotal =-17031.629 grad(E)=15.834 E(BOND)=950.340 E(ANGL)=528.131 | | E(DIHE)=2255.738 E(IMPR)=111.916 E(VDW )=1617.865 E(ELEC)=-22536.470 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=36.272 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.638 E(kin)=15.786 temperature=1.065 | | Etotal =18.632 grad(E)=0.223 E(BOND)=15.591 E(ANGL)=12.342 | | E(DIHE)=2.708 E(IMPR)=5.136 E(VDW )=28.305 E(ELEC)=33.977 | | E(HARM)=0.000 E(CDIH)=1.261 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15447.570 E(kin)=1506.865 temperature=101.654 | | Etotal =-16954.434 grad(E)=16.074 E(BOND)=957.842 E(ANGL)=540.718 | | E(DIHE)=2252.251 E(IMPR)=117.396 E(VDW )=1578.723 E(ELEC)=-22442.661 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=36.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.127 E(kin)=26.222 temperature=1.769 | | Etotal =101.189 grad(E)=0.375 E(BOND)=18.483 E(ANGL)=20.254 | | E(DIHE)=4.422 E(IMPR)=7.457 E(VDW )=49.183 E(ELEC)=115.634 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=2.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15555.423 E(kin)=1483.914 temperature=100.106 | | Etotal =-17039.337 grad(E)=15.854 E(BOND)=973.006 E(ANGL)=534.623 | | E(DIHE)=2256.789 E(IMPR)=112.540 E(VDW )=1728.263 E(ELEC)=-22682.208 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=31.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15563.427 E(kin)=1482.607 temperature=100.018 | | Etotal =-17046.033 grad(E)=15.768 E(BOND)=950.368 E(ANGL)=528.720 | | E(DIHE)=2254.317 E(IMPR)=107.815 E(VDW )=1690.597 E(ELEC)=-22618.991 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=36.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.329 E(kin)=11.331 temperature=0.764 | | Etotal =11.757 grad(E)=0.185 E(BOND)=12.432 E(ANGL)=11.801 | | E(DIHE)=4.459 E(IMPR)=2.748 E(VDW )=25.764 E(ELEC)=27.325 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=1.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15486.189 E(kin)=1498.779 temperature=101.109 | | Etotal =-16984.967 grad(E)=15.972 E(BOND)=955.350 E(ANGL)=536.719 | | E(DIHE)=2252.940 E(IMPR)=114.202 E(VDW )=1616.015 E(ELEC)=-22501.438 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=36.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.292 E(kin)=25.139 temperature=1.696 | | Etotal =93.471 grad(E)=0.355 E(BOND)=17.079 E(ANGL)=18.759 | | E(DIHE)=4.540 E(IMPR)=7.745 E(VDW )=67.935 E(ELEC)=126.777 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=2.159 | | 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 670023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15565.618 E(kin)=1494.207 temperature=100.800 | | Etotal =-17059.824 grad(E)=15.753 E(BOND)=950.566 E(ANGL)=554.426 | | E(DIHE)=2257.861 E(IMPR)=106.959 E(VDW )=1625.704 E(ELEC)=-22593.947 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=33.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15568.973 E(kin)=1483.858 temperature=100.102 | | Etotal =-17052.831 grad(E)=15.746 E(BOND)=950.328 E(ANGL)=527.898 | | E(DIHE)=2254.938 E(IMPR)=109.036 E(VDW )=1671.505 E(ELEC)=-22604.531 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=32.588 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.800 E(kin)=9.058 temperature=0.611 | | Etotal =8.655 grad(E)=0.118 E(BOND)=13.615 E(ANGL)=12.926 | | E(DIHE)=3.494 E(IMPR)=4.690 E(VDW )=27.386 E(ELEC)=27.409 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=1.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15506.885 E(kin)=1495.048 temperature=100.857 | | Etotal =-17001.933 grad(E)=15.915 E(BOND)=954.095 E(ANGL)=534.514 | | E(DIHE)=2253.440 E(IMPR)=112.911 E(VDW )=1629.887 E(ELEC)=-22527.211 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=35.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.672 E(kin)=23.157 temperature=1.562 | | Etotal =86.226 grad(E)=0.328 E(BOND)=16.427 E(ANGL)=17.896 | | E(DIHE)=4.388 E(IMPR)=7.450 E(VDW )=65.010 E(ELEC)=119.310 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=2.656 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.01195 -0.00896 0.00749 ang. mom. [amu A/ps] : 71938.59315 67287.23752 -19991.01133 kin. ener. [Kcal/mol] : 0.08294 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-15958.249 E(kin)=1101.576 temperature=74.313 | | Etotal =-17059.824 grad(E)=15.753 E(BOND)=950.566 E(ANGL)=554.426 | | E(DIHE)=2257.861 E(IMPR)=106.959 E(VDW )=1625.704 E(ELEC)=-22593.947 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=33.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16325.187 E(kin)=1124.517 temperature=75.861 | | Etotal =-17449.704 grad(E)=13.886 E(BOND)=877.887 E(ANGL)=447.469 | | E(DIHE)=2253.082 E(IMPR)=98.462 E(VDW )=1712.090 E(ELEC)=-22877.641 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=32.501 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16183.749 E(kin)=1156.673 temperature=78.030 | | Etotal =-17340.421 grad(E)=14.299 E(BOND)=879.890 E(ANGL)=463.366 | | E(DIHE)=2254.521 E(IMPR)=98.141 E(VDW )=1639.546 E(ELEC)=-22713.185 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=32.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.924 E(kin)=24.595 temperature=1.659 | | Etotal =98.183 grad(E)=0.456 E(BOND)=18.436 E(ANGL)=23.738 | | E(DIHE)=2.982 E(IMPR)=3.730 E(VDW )=32.066 E(ELEC)=92.675 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=2.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16359.795 E(kin)=1121.038 temperature=75.626 | | Etotal =-17480.833 grad(E)=13.587 E(BOND)=882.267 E(ANGL)=435.964 | | E(DIHE)=2240.566 E(IMPR)=98.087 E(VDW )=1766.131 E(ELEC)=-22943.807 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=35.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16351.987 E(kin)=1115.678 temperature=75.264 | | Etotal =-17467.664 grad(E)=13.806 E(BOND)=866.507 E(ANGL)=446.646 | | E(DIHE)=2244.733 E(IMPR)=93.974 E(VDW )=1748.772 E(ELEC)=-22909.302 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=36.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.952 E(kin)=9.664 temperature=0.652 | | Etotal =11.825 grad(E)=0.167 E(BOND)=16.151 E(ANGL)=11.317 | | E(DIHE)=4.811 E(IMPR)=2.563 E(VDW )=23.315 E(ELEC)=32.481 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=2.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16267.868 E(kin)=1136.175 temperature=76.647 | | Etotal =-17404.043 grad(E)=14.053 E(BOND)=873.198 E(ANGL)=455.006 | | E(DIHE)=2249.627 E(IMPR)=96.057 E(VDW )=1694.159 E(ELEC)=-22811.244 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=34.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.217 E(kin)=27.736 temperature=1.871 | | Etotal =94.539 grad(E)=0.423 E(BOND)=18.578 E(ANGL)=20.388 | | E(DIHE)=6.322 E(IMPR)=3.819 E(VDW )=61.388 E(ELEC)=120.156 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=3.126 | | 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 671390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16371.511 E(kin)=1119.268 temperature=75.507 | | Etotal =-17490.779 grad(E)=13.513 E(BOND)=861.211 E(ANGL)=428.637 | | E(DIHE)=2245.228 E(IMPR)=94.293 E(VDW )=1668.357 E(ELEC)=-22831.639 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=37.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16361.103 E(kin)=1113.124 temperature=75.092 | | Etotal =-17474.227 grad(E)=13.786 E(BOND)=864.026 E(ANGL)=445.877 | | E(DIHE)=2244.740 E(IMPR)=95.459 E(VDW )=1711.638 E(ELEC)=-22877.752 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=37.184 | | 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)=6.598 E(kin)=7.569 temperature=0.511 | | Etotal =10.235 grad(E)=0.118 E(BOND)=16.186 E(ANGL)=8.015 | | E(DIHE)=3.190 E(IMPR)=5.315 E(VDW )=25.640 E(ELEC)=27.375 | | E(HARM)=0.000 E(CDIH)=0.954 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)=-16298.946 E(kin)=1128.491 temperature=76.129 | | Etotal =-17427.437 grad(E)=13.964 E(BOND)=870.141 E(ANGL)=451.963 | | E(DIHE)=2247.998 E(IMPR)=95.858 E(VDW )=1699.985 E(ELEC)=-22833.413 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=35.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.385 E(kin)=25.496 temperature=1.720 | | Etotal =84.190 grad(E)=0.373 E(BOND)=18.333 E(ANGL)=17.806 | | E(DIHE)=5.945 E(IMPR)=4.384 E(VDW )=52.909 E(ELEC)=104.200 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=2.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16353.623 E(kin)=1107.504 temperature=74.713 | | Etotal =-17461.127 grad(E)=13.785 E(BOND)=867.250 E(ANGL)=447.981 | | E(DIHE)=2244.117 E(IMPR)=99.221 E(VDW )=1683.208 E(ELEC)=-22844.565 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=36.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16361.649 E(kin)=1109.398 temperature=74.841 | | Etotal =-17471.047 grad(E)=13.787 E(BOND)=864.959 E(ANGL)=443.807 | | E(DIHE)=2247.440 E(IMPR)=99.304 E(VDW )=1663.273 E(ELEC)=-22830.011 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=35.739 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.979 E(kin)=5.997 temperature=0.405 | | Etotal =6.768 grad(E)=0.080 E(BOND)=13.927 E(ANGL)=8.622 | | E(DIHE)=1.916 E(IMPR)=2.783 E(VDW )=8.801 E(ELEC)=15.006 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=2.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16314.622 E(kin)=1123.718 temperature=75.807 | | Etotal =-17438.340 grad(E)=13.920 E(BOND)=868.845 E(ANGL)=449.924 | | E(DIHE)=2247.858 E(IMPR)=96.719 E(VDW )=1690.807 E(ELEC)=-22832.563 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=35.599 | | 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 200 steps ----------------------- | E(kin)+E(total)=95.240 E(kin)=23.767 temperature=1.603 | | Etotal =75.392 grad(E)=0.335 E(BOND)=17.482 E(ANGL)=16.396 | | E(DIHE)=5.243 E(IMPR)=4.310 E(VDW )=48.699 E(ELEC)=90.563 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : 0.00312 0.00206 -0.01843 ang. mom. [amu A/ps] : -33821.35024 -78897.01659 18944.99743 kin. ener. [Kcal/mol] : 0.10508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-16713.153 E(kin)=747.974 temperature=50.459 | | Etotal =-17461.127 grad(E)=13.785 E(BOND)=867.250 E(ANGL)=447.981 | | E(DIHE)=2244.117 E(IMPR)=99.221 E(VDW )=1683.208 E(ELEC)=-22844.565 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=36.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17111.019 E(kin)=763.826 temperature=51.528 | | Etotal =-17874.845 grad(E)=11.203 E(BOND)=775.283 E(ANGL)=359.790 | | E(DIHE)=2240.900 E(IMPR)=81.757 E(VDW )=1715.112 E(ELEC)=-23083.610 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=32.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16970.185 E(kin)=789.665 temperature=53.271 | | Etotal =-17759.850 grad(E)=11.778 E(BOND)=786.908 E(ANGL)=381.694 | | E(DIHE)=2240.534 E(IMPR)=87.305 E(VDW )=1663.371 E(ELEC)=-22957.356 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=33.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.538 E(kin)=29.428 temperature=1.985 | | Etotal =96.258 grad(E)=0.520 E(BOND)=19.101 E(ANGL)=19.290 | | E(DIHE)=2.057 E(IMPR)=4.158 E(VDW )=21.000 E(ELEC)=65.343 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.815 | | 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 673401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17167.468 E(kin)=744.976 temperature=50.257 | | Etotal =-17912.445 grad(E)=10.915 E(BOND)=789.358 E(ANGL)=355.702 | | E(DIHE)=2240.517 E(IMPR)=83.749 E(VDW )=1784.282 E(ELEC)=-23203.553 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=34.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17148.917 E(kin)=747.464 temperature=50.424 | | Etotal =-17896.381 grad(E)=11.138 E(BOND)=772.524 E(ANGL)=364.803 | | E(DIHE)=2238.787 E(IMPR)=79.099 E(VDW )=1771.719 E(ELEC)=-23160.547 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=33.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.025 E(kin)=11.502 temperature=0.776 | | Etotal =16.600 grad(E)=0.235 E(BOND)=12.639 E(ANGL)=7.289 | | E(DIHE)=2.697 E(IMPR)=2.638 E(VDW )=25.708 E(ELEC)=36.042 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=0.513 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17059.551 E(kin)=768.564 temperature=51.848 | | Etotal =-17828.115 grad(E)=11.458 E(BOND)=779.716 E(ANGL)=373.248 | | E(DIHE)=2239.660 E(IMPR)=83.202 E(VDW )=1717.545 E(ELEC)=-23058.952 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=33.568 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.529 E(kin)=30.731 temperature=2.073 | | Etotal =97.112 grad(E)=0.515 E(BOND)=17.721 E(ANGL)=16.851 | | E(DIHE)=2.553 E(IMPR)=5.381 E(VDW )=59.040 E(ELEC)=114.481 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=1.334 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17167.309 E(kin)=746.953 temperature=50.390 | | Etotal =-17914.262 grad(E)=10.999 E(BOND)=771.607 E(ANGL)=362.305 | | E(DIHE)=2253.130 E(IMPR)=78.679 E(VDW )=1780.544 E(ELEC)=-23194.131 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=30.435 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17165.533 E(kin)=741.382 temperature=50.014 | | Etotal =-17906.914 grad(E)=11.074 E(BOND)=772.063 E(ANGL)=359.238 | | E(DIHE)=2244.458 E(IMPR)=78.140 E(VDW )=1794.543 E(ELEC)=-23194.740 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=35.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.731 E(kin)=8.627 temperature=0.582 | | Etotal =8.619 grad(E)=0.143 E(BOND)=10.778 E(ANGL)=5.716 | | E(DIHE)=4.311 E(IMPR)=2.045 E(VDW )=10.587 E(ELEC)=10.948 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17094.878 E(kin)=759.503 temperature=51.237 | | Etotal =-17854.382 grad(E)=11.330 E(BOND)=777.165 E(ANGL)=368.578 | | E(DIHE)=2241.260 E(IMPR)=81.515 E(VDW )=1743.211 E(ELEC)=-23104.214 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=34.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.567 E(kin)=28.611 temperature=1.930 | | Etotal =87.703 grad(E)=0.465 E(BOND)=16.158 E(ANGL)=15.614 | | E(DIHE)=3.956 E(IMPR)=5.137 E(VDW )=60.652 E(ELEC)=113.467 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=1.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17153.012 E(kin)=733.936 temperature=49.512 | | Etotal =-17886.948 grad(E)=11.298 E(BOND)=783.640 E(ANGL)=372.720 | | E(DIHE)=2246.307 E(IMPR)=82.517 E(VDW )=1729.318 E(ELEC)=-23138.489 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=32.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17161.860 E(kin)=739.279 temperature=49.872 | | Etotal =-17901.139 grad(E)=11.094 E(BOND)=768.866 E(ANGL)=361.580 | | E(DIHE)=2247.178 E(IMPR)=80.236 E(VDW )=1737.643 E(ELEC)=-23133.936 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=32.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.143 E(kin)=5.277 temperature=0.356 | | Etotal =7.606 grad(E)=0.119 E(BOND)=10.864 E(ANGL)=6.745 | | E(DIHE)=2.979 E(IMPR)=2.338 E(VDW )=17.866 E(ELEC)=25.887 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=1.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17111.624 E(kin)=754.447 temperature=50.896 | | Etotal =-17866.071 grad(E)=11.271 E(BOND)=775.090 E(ANGL)=366.829 | | E(DIHE)=2242.739 E(IMPR)=81.195 E(VDW )=1741.819 E(ELEC)=-23111.645 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=33.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.742 E(kin)=26.412 temperature=1.782 | | Etotal =78.697 grad(E)=0.420 E(BOND)=15.435 E(ANGL)=14.262 | | E(DIHE)=4.530 E(IMPR)=4.633 E(VDW )=53.335 E(ELEC)=99.946 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=1.820 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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 4973 SELRPN: 779 atoms have been selected out of 4973 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 4973 SELRPN: 779 atoms have been selected out of 4973 SELRPN: 779 atoms have been selected out of 4973 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 SELRPN: 4973 atoms have been selected out of 4973 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 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 SELRPN: 11 atoms have been selected out of 4973 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 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 SELRPN: 9 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 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 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 SELRPN: 6 atoms have been selected out of 4973 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 96 atoms have been selected out of 4973 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 SELRPN: 101 atoms have been selected out of 4973 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4973 atoms have been selected out of 4973 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= 14919 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 velocity [A/ps] : -0.00724 0.00666 -0.00319 ang. mom. [amu A/ps] : 34201.39587 -49707.84602 -1119.03779 kin. ener. [Kcal/mol] : 0.03177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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)=-17519.499 E(kin)=367.449 temperature=24.788 | | Etotal =-17886.948 grad(E)=11.298 E(BOND)=783.640 E(ANGL)=372.720 | | E(DIHE)=2246.307 E(IMPR)=82.517 E(VDW )=1729.318 E(ELEC)=-23138.489 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=32.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17912.771 E(kin)=380.723 temperature=25.684 | | Etotal =-18293.494 grad(E)=7.865 E(BOND)=688.696 E(ANGL)=290.299 | | E(DIHE)=2242.626 E(IMPR)=65.470 E(VDW )=1788.932 E(ELEC)=-23402.664 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=29.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17771.573 E(kin)=418.532 temperature=28.234 | | Etotal =-18190.106 grad(E)=8.499 E(BOND)=694.085 E(ANGL)=300.521 | | E(DIHE)=2240.946 E(IMPR)=68.042 E(VDW )=1724.611 E(ELEC)=-23254.265 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=32.183 | | 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)=121.591 E(kin)=28.444 temperature=1.919 | | Etotal =99.765 grad(E)=0.751 E(BOND)=17.575 E(ANGL)=18.628 | | E(DIHE)=1.544 E(IMPR)=3.893 E(VDW )=28.323 E(ELEC)=87.617 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=1.115 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 675740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17958.174 E(kin)=374.951 temperature=25.294 | | Etotal =-18333.124 grad(E)=7.421 E(BOND)=698.018 E(ANGL)=279.744 | | E(DIHE)=2239.371 E(IMPR)=62.798 E(VDW )=1871.974 E(ELEC)=-23522.245 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=33.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17938.960 E(kin)=375.871 temperature=25.357 | | Etotal =-18314.831 grad(E)=7.700 E(BOND)=684.955 E(ANGL)=281.774 | | E(DIHE)=2238.819 E(IMPR)=63.694 E(VDW )=1847.462 E(ELEC)=-23468.038 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=32.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.785 E(kin)=7.428 temperature=0.501 | | Etotal =13.830 grad(E)=0.287 E(BOND)=10.575 E(ANGL)=6.483 | | E(DIHE)=2.056 E(IMPR)=1.262 E(VDW )=27.457 E(ELEC)=38.105 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=1.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17855.267 E(kin)=397.202 temperature=26.795 | | Etotal =-18252.468 grad(E)=8.099 E(BOND)=689.520 E(ANGL)=291.148 | | E(DIHE)=2239.882 E(IMPR)=65.868 E(VDW )=1786.036 E(ELEC)=-23361.152 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=32.459 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.327 E(kin)=29.784 temperature=2.009 | | Etotal =94.664 grad(E)=0.695 E(BOND)=15.205 E(ANGL)=16.804 | | E(DIHE)=2.106 E(IMPR)=3.620 E(VDW )=67.462 E(ELEC)=126.448 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=1.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17953.782 E(kin)=377.853 temperature=25.490 | | Etotal =-18331.635 grad(E)=7.466 E(BOND)=684.190 E(ANGL)=282.100 | | E(DIHE)=2236.939 E(IMPR)=64.837 E(VDW )=1834.359 E(ELEC)=-23468.687 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=31.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17960.204 E(kin)=370.182 temperature=24.973 | | Etotal =-18330.386 grad(E)=7.599 E(BOND)=683.661 E(ANGL)=280.327 | | E(DIHE)=2238.907 E(IMPR)=62.665 E(VDW )=1861.352 E(ELEC)=-23493.376 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=32.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.829 E(kin)=5.984 temperature=0.404 | | Etotal =6.653 grad(E)=0.165 E(BOND)=9.367 E(ANGL)=4.759 | | E(DIHE)=1.509 E(IMPR)=2.166 E(VDW )=15.453 E(ELEC)=19.761 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=0.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17890.246 E(kin)=388.195 temperature=26.188 | | Etotal =-18278.441 grad(E)=7.933 E(BOND)=687.567 E(ANGL)=287.541 | | E(DIHE)=2239.557 E(IMPR)=64.800 E(VDW )=1811.142 E(ELEC)=-23405.226 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=32.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.009 E(kin)=27.669 temperature=1.867 | | Etotal =85.663 grad(E)=0.622 E(BOND)=13.821 E(ANGL)=14.894 | | E(DIHE)=1.982 E(IMPR)=3.547 E(VDW )=66.138 E(ELEC)=121.139 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=1.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17924.329 E(kin)=357.175 temperature=24.095 | | Etotal =-18281.503 grad(E)=7.994 E(BOND)=690.046 E(ANGL)=292.369 | | E(DIHE)=2234.732 E(IMPR)=67.462 E(VDW )=1789.882 E(ELEC)=-23392.559 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=32.955 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17942.856 E(kin)=366.670 temperature=24.736 | | Etotal =-18309.525 grad(E)=7.692 E(BOND)=681.430 E(ANGL)=284.291 | | E(DIHE)=2234.348 E(IMPR)=66.434 E(VDW )=1803.067 E(ELEC)=-23415.817 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=32.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.618 E(kin)=4.350 temperature=0.293 | | Etotal =11.039 grad(E)=0.107 E(BOND)=8.217 E(ANGL)=4.426 | | E(DIHE)=1.691 E(IMPR)=1.512 E(VDW )=15.138 E(ELEC)=23.795 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=1.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17903.398 E(kin)=382.814 temperature=25.825 | | Etotal =-18286.212 grad(E)=7.872 E(BOND)=686.033 E(ANGL)=286.728 | | E(DIHE)=2238.255 E(IMPR)=65.209 E(VDW )=1809.123 E(ELEC)=-23407.874 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=32.573 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.051 E(kin)=25.803 temperature=1.741 | | Etotal =75.599 grad(E)=0.551 E(BOND)=12.931 E(ANGL)=13.162 | | E(DIHE)=2.958 E(IMPR)=3.241 E(VDW )=57.881 E(ELEC)=105.682 | | E(HARM)=0.000 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=1.200 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.23046 5.31296 -22.20204 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= 14919 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18281.503 grad(E)=7.994 E(BOND)=690.046 E(ANGL)=292.369 | | E(DIHE)=2234.732 E(IMPR)=67.462 E(VDW )=1789.882 E(ELEC)=-23392.559 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=32.955 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18289.361 grad(E)=7.722 E(BOND)=686.244 E(ANGL)=288.873 | | E(DIHE)=2234.719 E(IMPR)=67.034 E(VDW )=1789.789 E(ELEC)=-23392.561 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=32.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18347.753 grad(E)=5.430 E(BOND)=657.089 E(ANGL)=263.660 | | E(DIHE)=2234.661 E(IMPR)=64.014 E(VDW )=1789.045 E(ELEC)=-23392.573 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=33.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18398.177 grad(E)=3.979 E(BOND)=625.319 E(ANGL)=247.478 | | E(DIHE)=2234.882 E(IMPR)=62.599 E(VDW )=1788.034 E(ELEC)=-23392.582 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=33.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18425.651 grad(E)=4.944 E(BOND)=604.470 E(ANGL)=238.225 | | E(DIHE)=2234.907 E(IMPR)=66.695 E(VDW )=1786.218 E(ELEC)=-23392.328 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=33.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18425.718 grad(E)=4.709 E(BOND)=605.092 E(ANGL)=238.559 | | E(DIHE)=2234.902 E(IMPR)=65.615 E(VDW )=1786.295 E(ELEC)=-23392.340 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=33.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18453.442 grad(E)=2.363 E(BOND)=596.711 E(ANGL)=231.048 | | E(DIHE)=2234.592 E(IMPR)=56.788 E(VDW )=1784.055 E(ELEC)=-23392.968 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=33.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18453.443 grad(E)=2.378 E(BOND)=596.726 E(ANGL)=231.031 | | E(DIHE)=2234.590 E(IMPR)=56.805 E(VDW )=1784.043 E(ELEC)=-23392.972 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=33.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18464.150 grad(E)=1.792 E(BOND)=593.201 E(ANGL)=228.731 | | E(DIHE)=2234.499 E(IMPR)=55.083 E(VDW )=1782.908 E(ELEC)=-23394.824 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=33.159 | | 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= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-18468.020 grad(E)=2.697 E(BOND)=591.680 E(ANGL)=227.599 | | E(DIHE)=2234.472 E(IMPR)=57.031 E(VDW )=1781.779 E(ELEC)=-23396.792 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=33.187 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-18482.870 grad(E)=2.911 E(BOND)=589.798 E(ANGL)=224.242 | | E(DIHE)=2234.645 E(IMPR)=55.737 E(VDW )=1779.303 E(ELEC)=-23402.800 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=33.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18482.876 grad(E)=2.968 E(BOND)=589.836 E(ANGL)=224.218 | | E(DIHE)=2234.650 E(IMPR)=55.874 E(VDW )=1779.259 E(ELEC)=-23402.919 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=33.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18492.782 grad(E)=3.522 E(BOND)=590.363 E(ANGL)=221.270 | | E(DIHE)=2234.872 E(IMPR)=58.439 E(VDW )=1776.931 E(ELEC)=-23410.906 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=33.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-18494.020 grad(E)=2.537 E(BOND)=589.533 E(ANGL)=221.536 | | E(DIHE)=2234.796 E(IMPR)=55.356 E(VDW )=1777.450 E(ELEC)=-23408.917 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=33.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18504.227 grad(E)=2.091 E(BOND)=589.349 E(ANGL)=219.494 | | E(DIHE)=2234.885 E(IMPR)=54.670 E(VDW )=1775.964 E(ELEC)=-23414.768 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=33.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-18504.932 grad(E)=2.666 E(BOND)=589.993 E(ANGL)=219.207 | | E(DIHE)=2234.927 E(IMPR)=56.000 E(VDW )=1775.518 E(ELEC)=-23416.752 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=33.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18517.412 grad(E)=2.313 E(BOND)=591.661 E(ANGL)=217.222 | | E(DIHE)=2234.996 E(IMPR)=55.379 E(VDW )=1773.650 E(ELEC)=-23426.268 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=32.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-18517.674 grad(E)=2.663 E(BOND)=592.322 E(ANGL)=217.140 | | E(DIHE)=2235.017 E(IMPR)=56.389 E(VDW )=1773.391 E(ELEC)=-23427.852 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=32.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-18533.374 grad(E)=1.904 E(BOND)=593.992 E(ANGL)=216.188 | | E(DIHE)=2234.539 E(IMPR)=55.624 E(VDW )=1771.462 E(ELEC)=-23440.766 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=32.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18534.296 grad(E)=2.351 E(BOND)=595.738 E(ANGL)=216.834 | | E(DIHE)=2234.417 E(IMPR)=56.883 E(VDW )=1771.041 E(ELEC)=-23444.725 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=32.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-18544.818 grad(E)=3.000 E(BOND)=597.889 E(ANGL)=216.653 | | E(DIHE)=2234.065 E(IMPR)=59.018 E(VDW )=1769.698 E(ELEC)=-23457.521 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=32.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-18545.204 grad(E)=2.497 E(BOND)=596.957 E(ANGL)=216.454 | | E(DIHE)=2234.111 E(IMPR)=57.545 E(VDW )=1769.843 E(ELEC)=-23455.504 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=32.655 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18550.915 grad(E)=2.769 E(BOND)=600.748 E(ANGL)=217.100 | | E(DIHE)=2234.076 E(IMPR)=57.688 E(VDW )=1769.064 E(ELEC)=-23465.035 | | E(HARM)=0.000 E(CDIH)=3.030 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-18552.593 grad(E)=1.693 E(BOND)=598.635 E(ANGL)=216.452 | | E(DIHE)=2234.074 E(IMPR)=55.574 E(VDW )=1769.230 E(ELEC)=-23461.969 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=32.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18557.617 grad(E)=1.265 E(BOND)=597.629 E(ANGL)=216.068 | | E(DIHE)=2234.016 E(IMPR)=54.597 E(VDW )=1768.909 E(ELEC)=-23464.213 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=32.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18559.125 grad(E)=1.865 E(BOND)=597.522 E(ANGL)=216.161 | | E(DIHE)=2234.002 E(IMPR)=55.429 E(VDW )=1768.687 E(ELEC)=-23466.282 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=32.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18566.032 grad(E)=2.025 E(BOND)=595.612 E(ANGL)=215.824 | | E(DIHE)=2233.615 E(IMPR)=55.673 E(VDW )=1768.511 E(ELEC)=-23470.558 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=32.335 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18566.054 grad(E)=2.144 E(BOND)=595.582 E(ANGL)=215.857 | | E(DIHE)=2233.593 E(IMPR)=55.928 E(VDW )=1768.512 E(ELEC)=-23470.815 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=32.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18574.144 grad(E)=1.535 E(BOND)=593.672 E(ANGL)=215.852 | | E(DIHE)=2233.290 E(IMPR)=54.707 E(VDW )=1768.911 E(ELEC)=-23475.804 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=32.249 | | E(COUP)=0.000 E(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 =-18574.378 grad(E)=1.794 E(BOND)=593.616 E(ANGL)=216.070 | | E(DIHE)=2233.243 E(IMPR)=55.235 E(VDW )=1769.042 E(ELEC)=-23476.805 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=32.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18581.235 grad(E)=1.354 E(BOND)=591.849 E(ANGL)=215.825 | | E(DIHE)=2233.267 E(IMPR)=54.762 E(VDW )=1769.464 E(ELEC)=-23481.587 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=32.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-18581.457 grad(E)=1.599 E(BOND)=591.918 E(ANGL)=216.004 | | E(DIHE)=2233.283 E(IMPR)=55.167 E(VDW )=1769.596 E(ELEC)=-23482.613 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=32.025 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-18582.161 grad(E)=3.227 E(BOND)=591.620 E(ANGL)=215.875 | | E(DIHE)=2233.451 E(IMPR)=58.362 E(VDW )=1770.566 E(ELEC)=-23487.154 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=31.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-18584.459 grad(E)=1.551 E(BOND)=591.377 E(ANGL)=215.727 | | E(DIHE)=2233.366 E(IMPR)=54.888 E(VDW )=1770.076 E(ELEC)=-23485.039 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=31.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18588.433 grad(E)=1.099 E(BOND)=590.581 E(ANGL)=215.218 | | E(DIHE)=2233.384 E(IMPR)=54.032 E(VDW )=1770.829 E(ELEC)=-23487.551 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=31.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-18589.225 grad(E)=1.517 E(BOND)=590.546 E(ANGL)=215.208 | | E(DIHE)=2233.410 E(IMPR)=54.447 E(VDW )=1771.395 E(ELEC)=-23489.272 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18594.485 grad(E)=1.631 E(BOND)=590.249 E(ANGL)=214.802 | | E(DIHE)=2233.286 E(IMPR)=54.086 E(VDW )=1773.275 E(ELEC)=-23495.177 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=31.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18594.615 grad(E)=1.909 E(BOND)=590.378 E(ANGL)=214.855 | | E(DIHE)=2233.269 E(IMPR)=54.506 E(VDW )=1773.647 E(ELEC)=-23496.256 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=31.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18599.248 grad(E)=1.682 E(BOND)=591.930 E(ANGL)=214.992 | | E(DIHE)=2233.376 E(IMPR)=54.063 E(VDW )=1776.212 E(ELEC)=-23504.837 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=31.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-18599.342 grad(E)=1.457 E(BOND)=591.617 E(ANGL)=214.885 | | E(DIHE)=2233.359 E(IMPR)=53.697 E(VDW )=1775.877 E(ELEC)=-23503.784 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=31.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18603.485 grad(E)=1.042 E(BOND)=592.518 E(ANGL)=214.216 | | E(DIHE)=2233.472 E(IMPR)=53.032 E(VDW )=1777.257 E(ELEC)=-23509.045 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=31.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-18604.927 grad(E)=1.489 E(BOND)=594.350 E(ANGL)=214.096 | | E(DIHE)=2233.617 E(IMPR)=53.542 E(VDW )=1778.788 E(ELEC)=-23514.456 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=31.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18607.050 grad(E)=2.673 E(BOND)=596.920 E(ANGL)=212.930 | | E(DIHE)=2233.029 E(IMPR)=56.647 E(VDW )=1782.171 E(ELEC)=-23524.099 | | E(HARM)=0.000 E(CDIH)=3.279 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18608.373 grad(E)=1.550 E(BOND)=595.549 E(ANGL)=213.154 | | E(DIHE)=2233.242 E(IMPR)=54.016 E(VDW )=1780.826 E(ELEC)=-23520.420 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=32.001 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18612.505 grad(E)=1.053 E(BOND)=596.292 E(ANGL)=212.121 | | E(DIHE)=2232.943 E(IMPR)=53.205 E(VDW )=1783.064 E(ELEC)=-23525.554 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=32.155 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18612.675 grad(E)=1.255 E(BOND)=596.743 E(ANGL)=212.013 | | E(DIHE)=2232.877 E(IMPR)=53.399 E(VDW )=1783.645 E(ELEC)=-23526.821 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=32.194 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18616.127 grad(E)=1.077 E(BOND)=596.707 E(ANGL)=211.408 | | E(DIHE)=2232.781 E(IMPR)=52.732 E(VDW )=1785.436 E(ELEC)=-23530.766 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=32.276 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-18616.305 grad(E)=1.337 E(BOND)=596.914 E(ANGL)=211.366 | | E(DIHE)=2232.769 E(IMPR)=52.950 E(VDW )=1785.968 E(ELEC)=-23531.885 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=32.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-18618.977 grad(E)=1.728 E(BOND)=597.225 E(ANGL)=211.527 | | E(DIHE)=2232.528 E(IMPR)=53.266 E(VDW )=1788.217 E(ELEC)=-23537.417 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=32.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-18619.178 grad(E)=1.338 E(BOND)=597.013 E(ANGL)=211.393 | | E(DIHE)=2232.575 E(IMPR)=52.717 E(VDW )=1787.730 E(ELEC)=-23536.265 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=32.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18622.268 grad(E)=1.258 E(BOND)=596.794 E(ANGL)=211.340 | | E(DIHE)=2232.333 E(IMPR)=52.723 E(VDW )=1789.445 E(ELEC)=-23540.520 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=32.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18622.286 grad(E)=1.356 E(BOND)=596.829 E(ANGL)=211.368 | | E(DIHE)=2232.317 E(IMPR)=52.861 E(VDW )=1789.592 E(ELEC)=-23540.868 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=32.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18624.964 grad(E)=1.563 E(BOND)=596.202 E(ANGL)=211.062 | | E(DIHE)=2232.211 E(IMPR)=53.234 E(VDW )=1791.458 E(ELEC)=-23544.707 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=32.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18625.016 grad(E)=1.363 E(BOND)=596.206 E(ANGL)=211.051 | | E(DIHE)=2232.223 E(IMPR)=52.944 E(VDW )=1791.222 E(ELEC)=-23544.241 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=32.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-18628.005 grad(E)=0.936 E(BOND)=595.322 E(ANGL)=210.592 | | E(DIHE)=2232.244 E(IMPR)=52.610 E(VDW )=1792.775 E(ELEC)=-23547.105 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=32.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-18628.032 grad(E)=1.024 E(BOND)=595.303 E(ANGL)=210.591 | | E(DIHE)=2232.250 E(IMPR)=52.725 E(VDW )=1792.945 E(ELEC)=-23547.404 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=32.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18630.252 grad(E)=0.834 E(BOND)=594.578 E(ANGL)=209.954 | | E(DIHE)=2232.252 E(IMPR)=52.626 E(VDW )=1793.999 E(ELEC)=-23549.190 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=32.254 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18630.480 grad(E)=1.111 E(BOND)=594.497 E(ANGL)=209.818 | | E(DIHE)=2232.259 E(IMPR)=52.915 E(VDW )=1794.479 E(ELEC)=-23549.971 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=32.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18631.428 grad(E)=1.752 E(BOND)=594.712 E(ANGL)=209.853 | | E(DIHE)=2232.370 E(IMPR)=53.470 E(VDW )=1796.274 E(ELEC)=-23553.545 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=32.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-18631.997 grad(E)=1.001 E(BOND)=594.485 E(ANGL)=209.746 | | E(DIHE)=2232.323 E(IMPR)=52.593 E(VDW )=1795.577 E(ELEC)=-23552.189 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=32.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18633.886 grad(E)=0.709 E(BOND)=594.517 E(ANGL)=209.723 | | E(DIHE)=2232.386 E(IMPR)=52.225 E(VDW )=1796.537 E(ELEC)=-23554.682 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=32.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-18634.636 grad(E)=0.995 E(BOND)=595.026 E(ANGL)=210.002 | | E(DIHE)=2232.475 E(IMPR)=52.346 E(VDW )=1797.678 E(ELEC)=-23557.525 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=32.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-18637.360 grad(E)=1.025 E(BOND)=595.351 E(ANGL)=210.243 | | E(DIHE)=2232.424 E(IMPR)=51.845 E(VDW )=1799.987 E(ELEC)=-23562.538 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=32.022 | | E(COUP)=0.000 E(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 =-18637.365 grad(E)=1.071 E(BOND)=595.399 E(ANGL)=210.276 | | E(DIHE)=2232.424 E(IMPR)=51.880 E(VDW )=1800.098 E(ELEC)=-23562.769 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=32.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-18638.856 grad(E)=1.577 E(BOND)=596.203 E(ANGL)=209.828 | | E(DIHE)=2232.315 E(IMPR)=52.510 E(VDW )=1802.675 E(ELEC)=-23567.656 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=31.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-18639.242 grad(E)=1.032 E(BOND)=595.774 E(ANGL)=209.850 | | E(DIHE)=2232.344 E(IMPR)=51.794 E(VDW )=1801.849 E(ELEC)=-23566.133 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=31.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18640.984 grad(E)=0.899 E(BOND)=596.415 E(ANGL)=209.319 | | E(DIHE)=2232.559 E(IMPR)=51.699 E(VDW )=1803.451 E(ELEC)=-23569.582 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=31.858 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18640.984 grad(E)=0.898 E(BOND)=596.414 E(ANGL)=209.319 | | E(DIHE)=2232.559 E(IMPR)=51.698 E(VDW )=1803.449 E(ELEC)=-23569.578 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=31.858 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18642.755 grad(E)=0.706 E(BOND)=596.893 E(ANGL)=209.294 | | E(DIHE)=2232.704 E(IMPR)=51.431 E(VDW )=1804.721 E(ELEC)=-23572.829 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=31.815 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-18642.993 grad(E)=0.967 E(BOND)=597.365 E(ANGL)=209.411 | | E(DIHE)=2232.786 E(IMPR)=51.593 E(VDW )=1805.410 E(ELEC)=-23574.533 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=31.794 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-18643.870 grad(E)=1.716 E(BOND)=597.927 E(ANGL)=209.753 | | E(DIHE)=2232.791 E(IMPR)=52.610 E(VDW )=1807.679 E(ELEC)=-23579.501 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=31.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-18644.277 grad(E)=1.041 E(BOND)=597.621 E(ANGL)=209.562 | | E(DIHE)=2232.786 E(IMPR)=51.714 E(VDW )=1806.846 E(ELEC)=-23577.713 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=31.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18645.988 grad(E)=0.686 E(BOND)=597.460 E(ANGL)=209.521 | | E(DIHE)=2232.767 E(IMPR)=51.428 E(VDW )=1808.491 E(ELEC)=-23580.529 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=31.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18646.200 grad(E)=0.885 E(BOND)=597.569 E(ANGL)=209.617 | | E(DIHE)=2232.764 E(IMPR)=51.579 E(VDW )=1809.329 E(ELEC)=-23581.927 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=31.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18647.588 grad(E)=0.950 E(BOND)=596.997 E(ANGL)=209.294 | | E(DIHE)=2232.847 E(IMPR)=51.435 E(VDW )=1811.258 E(ELEC)=-23584.211 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=31.673 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-18647.588 grad(E)=0.948 E(BOND)=596.997 E(ANGL)=209.294 | | E(DIHE)=2232.847 E(IMPR)=51.433 E(VDW )=1811.254 E(ELEC)=-23584.207 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=31.673 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18649.196 grad(E)=0.684 E(BOND)=596.492 E(ANGL)=209.046 | | E(DIHE)=2232.875 E(IMPR)=51.033 E(VDW )=1813.153 E(ELEC)=-23586.507 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=31.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18649.237 grad(E)=0.792 E(BOND)=596.472 E(ANGL)=209.046 | | E(DIHE)=2232.881 E(IMPR)=51.082 E(VDW )=1813.517 E(ELEC)=-23586.938 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=31.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18650.697 grad(E)=0.671 E(BOND)=596.304 E(ANGL)=209.098 | | E(DIHE)=2232.850 E(IMPR)=50.929 E(VDW )=1815.010 E(ELEC)=-23589.555 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=31.577 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18650.815 grad(E)=0.873 E(BOND)=596.363 E(ANGL)=209.191 | | E(DIHE)=2232.844 E(IMPR)=51.082 E(VDW )=1815.583 E(ELEC)=-23590.536 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=31.568 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-18651.812 grad(E)=1.209 E(BOND)=596.507 E(ANGL)=209.566 | | E(DIHE)=2232.719 E(IMPR)=51.366 E(VDW )=1817.748 E(ELEC)=-23594.373 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=31.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-18651.968 grad(E)=0.851 E(BOND)=596.385 E(ANGL)=209.410 | | E(DIHE)=2232.751 E(IMPR)=51.018 E(VDW )=1817.157 E(ELEC)=-23593.341 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=31.570 | | E(COUP)=0.000 E(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 =-18653.237 grad(E)=0.676 E(BOND)=596.224 E(ANGL)=209.445 | | E(DIHE)=2232.666 E(IMPR)=51.030 E(VDW )=1818.644 E(ELEC)=-23595.896 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=31.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18653.269 grad(E)=0.786 E(BOND)=596.243 E(ANGL)=209.481 | | E(DIHE)=2232.653 E(IMPR)=51.148 E(VDW )=1818.927 E(ELEC)=-23596.373 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=31.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18654.645 grad(E)=0.662 E(BOND)=595.972 E(ANGL)=209.258 | | E(DIHE)=2232.549 E(IMPR)=51.197 E(VDW )=1820.384 E(ELEC)=-23598.703 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=31.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18654.730 grad(E)=0.835 E(BOND)=595.988 E(ANGL)=209.250 | | E(DIHE)=2232.521 E(IMPR)=51.378 E(VDW )=1820.855 E(ELEC)=-23599.438 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=31.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-18655.627 grad(E)=1.229 E(BOND)=596.188 E(ANGL)=209.013 | | E(DIHE)=2232.496 E(IMPR)=51.824 E(VDW )=1822.948 E(ELEC)=-23602.957 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=31.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-18655.784 grad(E)=0.856 E(BOND)=596.065 E(ANGL)=209.035 | | E(DIHE)=2232.501 E(IMPR)=51.420 E(VDW )=1822.357 E(ELEC)=-23601.979 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=31.781 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18657.082 grad(E)=0.641 E(BOND)=596.523 E(ANGL)=208.823 | | E(DIHE)=2232.543 E(IMPR)=51.246 E(VDW )=1823.966 E(ELEC)=-23605.131 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=31.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-18657.157 grad(E)=0.793 E(BOND)=596.755 E(ANGL)=208.816 | | E(DIHE)=2232.561 E(IMPR)=51.343 E(VDW )=1824.461 E(ELEC)=-23606.083 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=31.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-18657.927 grad(E)=1.177 E(BOND)=597.610 E(ANGL)=208.696 | | E(DIHE)=2232.604 E(IMPR)=51.781 E(VDW )=1826.377 E(ELEC)=-23610.033 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=31.902 | | E(COUP)=0.000 E(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 =-18658.034 grad(E)=0.849 E(BOND)=597.345 E(ANGL)=208.698 | | E(DIHE)=2232.591 E(IMPR)=51.446 E(VDW )=1825.878 E(ELEC)=-23609.015 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=31.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18659.214 grad(E)=0.525 E(BOND)=597.886 E(ANGL)=208.494 | | E(DIHE)=2232.638 E(IMPR)=51.206 E(VDW )=1827.391 E(ELEC)=-23611.840 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=31.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-18659.375 grad(E)=0.664 E(BOND)=598.328 E(ANGL)=208.475 | | E(DIHE)=2232.667 E(IMPR)=51.270 E(VDW )=1828.206 E(ELEC)=-23613.334 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=31.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18660.515 grad(E)=0.563 E(BOND)=598.180 E(ANGL)=207.950 | | E(DIHE)=2232.779 E(IMPR)=51.098 E(VDW )=1829.667 E(ELEC)=-23615.215 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=31.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-18660.716 grad(E)=0.818 E(BOND)=598.248 E(ANGL)=207.724 | | E(DIHE)=2232.857 E(IMPR)=51.205 E(VDW )=1830.606 E(ELEC)=-23616.402 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=31.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-18661.567 grad(E)=1.165 E(BOND)=598.129 E(ANGL)=207.134 | | E(DIHE)=2232.983 E(IMPR)=51.235 E(VDW )=1833.209 E(ELEC)=-23619.400 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=32.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-18661.698 grad(E)=0.824 E(BOND)=598.103 E(ANGL)=207.250 | | E(DIHE)=2232.947 E(IMPR)=50.982 E(VDW )=1832.505 E(ELEC)=-23618.600 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=32.006 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18662.917 grad(E)=0.579 E(BOND)=597.983 E(ANGL)=206.885 | | E(DIHE)=2233.073 E(IMPR)=50.731 E(VDW )=1834.477 E(ELEC)=-23621.224 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=32.023 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-18662.992 grad(E)=0.717 E(BOND)=598.028 E(ANGL)=206.825 | | E(DIHE)=2233.117 E(IMPR)=50.803 E(VDW )=1835.113 E(ELEC)=-23622.054 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=32.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-18664.112 grad(E)=0.610 E(BOND)=598.124 E(ANGL)=206.806 | | E(DIHE)=2233.168 E(IMPR)=50.803 E(VDW )=1837.021 E(ELEC)=-23625.200 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=32.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18664.135 grad(E)=0.701 E(BOND)=598.183 E(ANGL)=206.831 | | E(DIHE)=2233.179 E(IMPR)=50.885 E(VDW )=1837.340 E(ELEC)=-23625.718 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=32.041 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18664.957 grad(E)=0.928 E(BOND)=598.167 E(ANGL)=206.928 | | E(DIHE)=2233.081 E(IMPR)=50.962 E(VDW )=1839.491 E(ELEC)=-23628.733 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=32.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-18665.010 grad(E)=0.731 E(BOND)=598.122 E(ANGL)=206.880 | | E(DIHE)=2233.099 E(IMPR)=50.816 E(VDW )=1839.061 E(ELEC)=-23628.137 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=32.066 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18665.932 grad(E)=0.594 E(BOND)=597.897 E(ANGL)=206.873 | | E(DIHE)=2232.964 E(IMPR)=50.582 E(VDW )=1840.753 E(ELEC)=-23630.175 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=32.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18665.934 grad(E)=0.626 E(BOND)=597.895 E(ANGL)=206.880 | | E(DIHE)=2232.957 E(IMPR)=50.597 E(VDW )=1840.847 E(ELEC)=-23630.287 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=32.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18666.889 grad(E)=0.491 E(BOND)=597.621 E(ANGL)=206.805 | | E(DIHE)=2232.873 E(IMPR)=50.466 E(VDW )=1842.103 E(ELEC)=-23631.953 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=32.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-18667.085 grad(E)=0.711 E(BOND)=597.581 E(ANGL)=206.857 | | E(DIHE)=2232.817 E(IMPR)=50.561 E(VDW )=1842.998 E(ELEC)=-23633.118 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=32.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-18667.716 grad(E)=1.091 E(BOND)=598.000 E(ANGL)=207.215 | | E(DIHE)=2232.803 E(IMPR)=50.656 E(VDW )=1845.259 E(ELEC)=-23636.870 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=32.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-18667.878 grad(E)=0.718 E(BOND)=597.810 E(ANGL)=207.064 | | E(DIHE)=2232.805 E(IMPR)=50.379 E(VDW )=1844.549 E(ELEC)=-23635.705 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=32.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18668.849 grad(E)=0.568 E(BOND)=598.339 E(ANGL)=207.370 | | E(DIHE)=2232.775 E(IMPR)=50.184 E(VDW )=1846.132 E(ELEC)=-23638.839 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=32.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-18668.901 grad(E)=0.703 E(BOND)=598.562 E(ANGL)=207.503 | | E(DIHE)=2232.768 E(IMPR)=50.231 E(VDW )=1846.598 E(ELEC)=-23639.748 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=32.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-18669.411 grad(E)=1.156 E(BOND)=599.109 E(ANGL)=207.536 | | E(DIHE)=2232.767 E(IMPR)=50.698 E(VDW )=1848.592 E(ELEC)=-23643.298 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=32.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-18669.564 grad(E)=0.746 E(BOND)=598.887 E(ANGL)=207.499 | | E(DIHE)=2232.765 E(IMPR)=50.308 E(VDW )=1847.940 E(ELEC)=-23642.148 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=32.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18670.503 grad(E)=0.478 E(BOND)=598.938 E(ANGL)=207.329 | | E(DIHE)=2232.819 E(IMPR)=50.166 E(VDW )=1849.279 E(ELEC)=-23644.213 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=32.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-18670.698 grad(E)=0.622 E(BOND)=599.131 E(ANGL)=207.306 | | E(DIHE)=2232.860 E(IMPR)=50.256 E(VDW )=1850.241 E(ELEC)=-23645.673 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=31.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-18671.589 grad(E)=0.628 E(BOND)=599.136 E(ANGL)=207.484 | | E(DIHE)=2232.805 E(IMPR)=50.178 E(VDW )=1851.859 E(ELEC)=-23648.133 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=31.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18671.605 grad(E)=0.718 E(BOND)=599.167 E(ANGL)=207.529 | | E(DIHE)=2232.798 E(IMPR)=50.233 E(VDW )=1852.110 E(ELEC)=-23648.509 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=31.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18672.339 grad(E)=0.847 E(BOND)=599.589 E(ANGL)=207.730 | | E(DIHE)=2232.670 E(IMPR)=50.394 E(VDW )=1853.972 E(ELEC)=-23651.630 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=31.863 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18672.367 grad(E)=0.702 E(BOND)=599.491 E(ANGL)=207.679 | | E(DIHE)=2232.690 E(IMPR)=50.277 E(VDW )=1853.670 E(ELEC)=-23651.130 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=31.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18673.214 grad(E)=0.516 E(BOND)=599.978 E(ANGL)=207.760 | | E(DIHE)=2232.691 E(IMPR)=50.077 E(VDW )=1855.166 E(ELEC)=-23653.773 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=31.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18673.238 grad(E)=0.602 E(BOND)=600.108 E(ANGL)=207.798 | | E(DIHE)=2232.693 E(IMPR)=50.120 E(VDW )=1855.466 E(ELEC)=-23654.297 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=31.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18674.143 grad(E)=0.435 E(BOND)=600.184 E(ANGL)=207.727 | | E(DIHE)=2232.641 E(IMPR)=50.023 E(VDW )=1856.746 E(ELEC)=-23656.320 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=31.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-18674.325 grad(E)=0.607 E(BOND)=600.394 E(ANGL)=207.782 | | E(DIHE)=2232.614 E(IMPR)=50.107 E(VDW )=1857.641 E(ELEC)=-23657.710 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=31.728 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-18674.800 grad(E)=1.148 E(BOND)=599.619 E(ANGL)=207.787 | | E(DIHE)=2232.643 E(IMPR)=50.475 E(VDW )=1859.801 E(ELEC)=-23659.882 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=31.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-18675.020 grad(E)=0.702 E(BOND)=599.824 E(ANGL)=207.735 | | E(DIHE)=2232.630 E(IMPR)=50.090 E(VDW )=1859.017 E(ELEC)=-23659.104 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=31.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18675.790 grad(E)=0.487 E(BOND)=599.203 E(ANGL)=207.680 | | E(DIHE)=2232.676 E(IMPR)=49.950 E(VDW )=1860.369 E(ELEC)=-23660.400 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=31.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-18675.799 grad(E)=0.539 E(BOND)=599.152 E(ANGL)=207.688 | | E(DIHE)=2232.683 E(IMPR)=49.974 E(VDW )=1860.533 E(ELEC)=-23660.555 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=31.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18676.438 grad(E)=0.447 E(BOND)=599.066 E(ANGL)=207.683 | | E(DIHE)=2232.612 E(IMPR)=49.926 E(VDW )=1861.439 E(ELEC)=-23661.909 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=31.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-18676.551 grad(E)=0.646 E(BOND)=599.094 E(ANGL)=207.732 | | E(DIHE)=2232.570 E(IMPR)=50.039 E(VDW )=1862.018 E(ELEC)=-23662.764 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=31.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18677.085 grad(E)=0.804 E(BOND)=599.431 E(ANGL)=207.893 | | E(DIHE)=2232.619 E(IMPR)=49.938 E(VDW )=1863.481 E(ELEC)=-23665.252 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=31.655 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-18677.134 grad(E)=0.606 E(BOND)=599.325 E(ANGL)=207.836 | | E(DIHE)=2232.607 E(IMPR)=49.849 E(VDW )=1863.150 E(ELEC)=-23664.694 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=31.657 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18677.802 grad(E)=0.487 E(BOND)=599.447 E(ANGL)=207.829 | | E(DIHE)=2232.717 E(IMPR)=49.686 E(VDW )=1864.074 E(ELEC)=-23666.360 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=31.658 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-18677.871 grad(E)=0.648 E(BOND)=599.557 E(ANGL)=207.860 | | E(DIHE)=2232.769 E(IMPR)=49.738 E(VDW )=1864.485 E(ELEC)=-23667.093 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=31.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18678.464 grad(E)=0.771 E(BOND)=599.746 E(ANGL)=207.619 | | E(DIHE)=2232.790 E(IMPR)=49.849 E(VDW )=1865.849 E(ELEC)=-23669.194 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=31.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18678.488 grad(E)=0.636 E(BOND)=599.692 E(ANGL)=207.644 | | E(DIHE)=2232.786 E(IMPR)=49.752 E(VDW )=1865.623 E(ELEC)=-23668.850 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=31.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18679.155 grad(E)=0.512 E(BOND)=599.812 E(ANGL)=207.301 | | E(DIHE)=2232.780 E(IMPR)=49.716 E(VDW )=1866.734 E(ELEC)=-23670.462 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=31.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18679.165 grad(E)=0.577 E(BOND)=599.848 E(ANGL)=207.264 | | E(DIHE)=2232.781 E(IMPR)=49.759 E(VDW )=1866.892 E(ELEC)=-23670.688 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=31.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18679.791 grad(E)=0.556 E(BOND)=600.083 E(ANGL)=207.191 | | E(DIHE)=2232.857 E(IMPR)=49.664 E(VDW )=1867.901 E(ELEC)=-23672.570 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=31.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18679.801 grad(E)=0.629 E(BOND)=600.135 E(ANGL)=207.192 | | E(DIHE)=2232.869 E(IMPR)=49.695 E(VDW )=1868.044 E(ELEC)=-23672.834 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=31.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18680.391 grad(E)=0.582 E(BOND)=600.537 E(ANGL)=207.446 | | E(DIHE)=2232.889 E(IMPR)=49.672 E(VDW )=1869.167 E(ELEC)=-23675.259 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=31.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-18680.394 grad(E)=0.540 E(BOND)=600.501 E(ANGL)=207.423 | | E(DIHE)=2232.888 E(IMPR)=49.647 E(VDW )=1869.090 E(ELEC)=-23675.095 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=31.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18681.037 grad(E)=0.368 E(BOND)=600.595 E(ANGL)=207.596 | | E(DIHE)=2232.830 E(IMPR)=49.546 E(VDW )=1869.878 E(ELEC)=-23676.621 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=31.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-18681.221 grad(E)=0.502 E(BOND)=600.819 E(ANGL)=207.837 | | E(DIHE)=2232.782 E(IMPR)=49.595 E(VDW )=1870.590 E(ELEC)=-23677.974 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=32.009 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18681.978 grad(E)=0.566 E(BOND)=600.661 E(ANGL)=207.529 | | E(DIHE)=2232.768 E(IMPR)=49.644 E(VDW )=1871.888 E(ELEC)=-23679.659 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=32.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18681.981 grad(E)=0.603 E(BOND)=600.666 E(ANGL)=207.518 | | E(DIHE)=2232.767 E(IMPR)=49.667 E(VDW )=1871.974 E(ELEC)=-23679.768 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=32.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-18682.212 grad(E)=1.008 E(BOND)=600.529 E(ANGL)=207.363 | | E(DIHE)=2232.755 E(IMPR)=50.023 E(VDW )=1873.392 E(ELEC)=-23681.510 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=32.067 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-18682.430 grad(E)=0.541 E(BOND)=600.537 E(ANGL)=207.395 | | E(DIHE)=2232.759 E(IMPR)=49.654 E(VDW )=1872.806 E(ELEC)=-23680.798 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=32.059 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18682.953 grad(E)=0.360 E(BOND)=600.417 E(ANGL)=207.427 | | E(DIHE)=2232.768 E(IMPR)=49.548 E(VDW )=1873.484 E(ELEC)=-23681.806 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=32.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18683.084 grad(E)=0.484 E(BOND)=600.418 E(ANGL)=207.513 | | E(DIHE)=2232.778 E(IMPR)=49.581 E(VDW )=1874.041 E(ELEC)=-23682.621 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=32.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-18683.577 grad(E)=0.611 E(BOND)=600.566 E(ANGL)=207.486 | | E(DIHE)=2232.775 E(IMPR)=49.726 E(VDW )=1875.024 E(ELEC)=-23684.375 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=32.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-18683.579 grad(E)=0.577 E(BOND)=600.551 E(ANGL)=207.484 | | E(DIHE)=2232.775 E(IMPR)=49.701 E(VDW )=1874.969 E(ELEC)=-23684.278 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=32.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18684.063 grad(E)=0.518 E(BOND)=600.698 E(ANGL)=207.406 | | E(DIHE)=2232.766 E(IMPR)=49.631 E(VDW )=1875.911 E(ELEC)=-23685.708 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=31.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-18684.063 grad(E)=0.508 E(BOND)=600.693 E(ANGL)=207.406 | | E(DIHE)=2232.766 E(IMPR)=49.626 E(VDW )=1875.892 E(ELEC)=-23685.680 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=31.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18684.543 grad(E)=0.451 E(BOND)=600.534 E(ANGL)=207.264 | | E(DIHE)=2232.799 E(IMPR)=49.549 E(VDW )=1876.532 E(ELEC)=-23686.415 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=31.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-18684.583 grad(E)=0.594 E(BOND)=600.507 E(ANGL)=207.229 | | E(DIHE)=2232.813 E(IMPR)=49.602 E(VDW )=1876.782 E(ELEC)=-23686.698 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=31.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18685.043 grad(E)=0.586 E(BOND)=600.373 E(ANGL)=206.985 | | E(DIHE)=2232.847 E(IMPR)=49.678 E(VDW )=1877.660 E(ELEC)=-23687.672 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=31.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-18685.049 grad(E)=0.521 E(BOND)=600.376 E(ANGL)=207.004 | | E(DIHE)=2232.844 E(IMPR)=49.635 E(VDW )=1877.568 E(ELEC)=-23687.571 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=31.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18685.536 grad(E)=0.361 E(BOND)=600.405 E(ANGL)=206.828 | | E(DIHE)=2232.806 E(IMPR)=49.641 E(VDW )=1878.220 E(ELEC)=-23688.456 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=31.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-18685.608 grad(E)=0.481 E(BOND)=600.477 E(ANGL)=206.765 | | E(DIHE)=2232.789 E(IMPR)=49.742 E(VDW )=1878.588 E(ELEC)=-23688.947 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=31.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-18686.105 grad(E)=0.511 E(BOND)=600.777 E(ANGL)=206.851 | | E(DIHE)=2232.699 E(IMPR)=49.709 E(VDW )=1879.484 E(ELEC)=-23690.534 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=31.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18686.107 grad(E)=0.536 E(BOND)=600.798 E(ANGL)=206.859 | | E(DIHE)=2232.694 E(IMPR)=49.721 E(VDW )=1879.530 E(ELEC)=-23690.614 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=31.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18686.572 grad(E)=0.507 E(BOND)=601.118 E(ANGL)=206.998 | | E(DIHE)=2232.563 E(IMPR)=49.752 E(VDW )=1880.403 E(ELEC)=-23692.231 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=31.654 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18686.574 grad(E)=0.474 E(BOND)=601.090 E(ANGL)=206.986 | | E(DIHE)=2232.571 E(IMPR)=49.731 E(VDW )=1880.348 E(ELEC)=-23692.129 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=31.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18687.077 grad(E)=0.344 E(BOND)=601.138 E(ANGL)=206.820 | | E(DIHE)=2232.611 E(IMPR)=49.657 E(VDW )=1880.898 E(ELEC)=-23692.939 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=31.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18687.161 grad(E)=0.471 E(BOND)=601.241 E(ANGL)=206.767 | | E(DIHE)=2232.638 E(IMPR)=49.701 E(VDW )=1881.238 E(ELEC)=-23693.429 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=31.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-18687.573 grad(E)=0.708 E(BOND)=601.450 E(ANGL)=206.577 | | E(DIHE)=2232.621 E(IMPR)=49.715 E(VDW )=1882.030 E(ELEC)=-23694.562 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=31.479 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-18687.611 grad(E)=0.539 E(BOND)=601.375 E(ANGL)=206.603 | | E(DIHE)=2232.624 E(IMPR)=49.633 E(VDW )=1881.850 E(ELEC)=-23694.309 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=31.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18688.066 grad(E)=0.437 E(BOND)=601.511 E(ANGL)=206.637 | | E(DIHE)=2232.608 E(IMPR)=49.466 E(VDW )=1882.427 E(ELEC)=-23695.291 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=31.439 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-18688.066 grad(E)=0.442 E(BOND)=601.514 E(ANGL)=206.638 | | E(DIHE)=2232.608 E(IMPR)=49.467 E(VDW )=1882.434 E(ELEC)=-23695.302 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=31.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18688.457 grad(E)=0.358 E(BOND)=601.342 E(ANGL)=206.774 | | E(DIHE)=2232.673 E(IMPR)=49.387 E(VDW )=1882.785 E(ELEC)=-23695.972 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=31.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-18688.491 grad(E)=0.467 E(BOND)=601.306 E(ANGL)=206.845 | | E(DIHE)=2232.700 E(IMPR)=49.420 E(VDW )=1882.924 E(ELEC)=-23696.233 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=31.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18688.869 grad(E)=0.550 E(BOND)=600.869 E(ANGL)=206.910 | | E(DIHE)=2232.770 E(IMPR)=49.493 E(VDW )=1883.408 E(ELEC)=-23696.847 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=31.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18688.874 grad(E)=0.494 E(BOND)=600.903 E(ANGL)=206.897 | | E(DIHE)=2232.763 E(IMPR)=49.461 E(VDW )=1883.360 E(ELEC)=-23696.787 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=31.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18689.292 grad(E)=0.382 E(BOND)=600.506 E(ANGL)=206.679 | | E(DIHE)=2232.740 E(IMPR)=49.533 E(VDW )=1883.766 E(ELEC)=-23697.063 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=31.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18689.295 grad(E)=0.417 E(BOND)=600.476 E(ANGL)=206.663 | | E(DIHE)=2232.738 E(IMPR)=49.562 E(VDW )=1883.808 E(ELEC)=-23697.091 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=31.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18689.711 grad(E)=0.316 E(BOND)=600.343 E(ANGL)=206.336 | | E(DIHE)=2232.748 E(IMPR)=49.558 E(VDW )=1883.999 E(ELEC)=-23697.290 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=31.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-18689.781 grad(E)=0.441 E(BOND)=600.327 E(ANGL)=206.176 | | E(DIHE)=2232.756 E(IMPR)=49.624 E(VDW )=1884.121 E(ELEC)=-23697.411 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=31.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-18689.885 grad(E)=0.964 E(BOND)=600.561 E(ANGL)=206.203 | | E(DIHE)=2232.736 E(IMPR)=49.921 E(VDW )=1884.388 E(ELEC)=-23698.320 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=31.442 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-18690.053 grad(E)=0.503 E(BOND)=600.428 E(ANGL)=206.172 | | E(DIHE)=2232.744 E(IMPR)=49.631 E(VDW )=1884.268 E(ELEC)=-23697.921 | | E(HARM)=0.000 E(CDIH)=3.193 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-18690.432 grad(E)=0.310 E(BOND)=600.628 E(ANGL)=206.353 | | E(DIHE)=2232.745 E(IMPR)=49.467 E(VDW )=1884.399 E(ELEC)=-23698.625 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=31.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-18690.500 grad(E)=0.392 E(BOND)=600.814 E(ANGL)=206.505 | | E(DIHE)=2232.747 E(IMPR)=49.434 E(VDW )=1884.486 E(ELEC)=-23699.074 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=31.465 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18690.838 grad(E)=0.376 E(BOND)=600.984 E(ANGL)=206.436 | | E(DIHE)=2232.831 E(IMPR)=49.296 E(VDW )=1884.588 E(ELEC)=-23699.596 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=31.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18690.861 grad(E)=0.484 E(BOND)=601.063 E(ANGL)=206.426 | | E(DIHE)=2232.859 E(IMPR)=49.301 E(VDW )=1884.624 E(ELEC)=-23699.769 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=31.497 | | E(COUP)=0.000 E(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 =-18691.171 grad(E)=0.463 E(BOND)=601.276 E(ANGL)=206.174 | | E(DIHE)=2232.907 E(IMPR)=49.291 E(VDW )=1884.732 E(ELEC)=-23700.271 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=31.532 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-18691.177 grad(E)=0.401 E(BOND)=601.239 E(ANGL)=206.200 | | E(DIHE)=2232.901 E(IMPR)=49.264 E(VDW )=1884.718 E(ELEC)=-23700.209 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=31.528 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18691.487 grad(E)=0.305 E(BOND)=601.233 E(ANGL)=206.048 | | E(DIHE)=2232.925 E(IMPR)=49.217 E(VDW )=1884.774 E(ELEC)=-23700.433 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=31.556 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-18691.557 grad(E)=0.442 E(BOND)=601.271 E(ANGL)=205.960 | | E(DIHE)=2232.945 E(IMPR)=49.266 E(VDW )=1884.820 E(ELEC)=-23700.600 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=31.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-18691.848 grad(E)=0.532 E(BOND)=601.436 E(ANGL)=205.859 | | E(DIHE)=2233.018 E(IMPR)=49.332 E(VDW )=1884.891 E(ELEC)=-23701.193 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=31.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-18691.865 grad(E)=0.423 E(BOND)=601.391 E(ANGL)=205.869 | | E(DIHE)=2233.004 E(IMPR)=49.274 E(VDW )=1884.876 E(ELEC)=-23701.081 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=31.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18692.208 grad(E)=0.322 E(BOND)=601.572 E(ANGL)=205.882 | | E(DIHE)=2233.042 E(IMPR)=49.341 E(VDW )=1884.871 E(ELEC)=-23701.718 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=31.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-18692.224 grad(E)=0.394 E(BOND)=601.641 E(ANGL)=205.898 | | E(DIHE)=2233.053 E(IMPR)=49.400 E(VDW )=1884.871 E(ELEC)=-23701.891 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=31.676 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-18692.562 grad(E)=0.377 E(BOND)=601.660 E(ANGL)=205.867 | | E(DIHE)=2233.101 E(IMPR)=49.487 E(VDW )=1884.830 E(ELEC)=-23702.323 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=31.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-18692.565 grad(E)=0.411 E(BOND)=601.669 E(ANGL)=205.868 | | E(DIHE)=2233.106 E(IMPR)=49.511 E(VDW )=1884.827 E(ELEC)=-23702.363 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=31.702 | | E(COUP)=0.000 E(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 =-18692.821 grad(E)=0.503 E(BOND)=601.314 E(ANGL)=205.838 | | E(DIHE)=2233.099 E(IMPR)=49.532 E(VDW )=1884.818 E(ELEC)=-23702.242 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=31.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-18692.837 grad(E)=0.395 E(BOND)=601.371 E(ANGL)=205.835 | | E(DIHE)=2233.100 E(IMPR)=49.485 E(VDW )=1884.819 E(ELEC)=-23702.266 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=31.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18693.154 grad(E)=0.281 E(BOND)=600.905 E(ANGL)=205.819 | | E(DIHE)=2233.088 E(IMPR)=49.412 E(VDW )=1884.793 E(ELEC)=-23701.976 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=31.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-18693.177 grad(E)=0.353 E(BOND)=600.770 E(ANGL)=205.829 | | E(DIHE)=2233.085 E(IMPR)=49.429 E(VDW )=1884.786 E(ELEC)=-23701.874 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=31.675 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-18693.528 grad(E)=0.283 E(BOND)=600.570 E(ANGL)=205.895 | | E(DIHE)=2233.151 E(IMPR)=49.374 E(VDW )=1884.663 E(ELEC)=-23701.959 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=31.648 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-18693.563 grad(E)=0.374 E(BOND)=600.524 E(ANGL)=205.948 | | E(DIHE)=2233.180 E(IMPR)=49.396 E(VDW )=1884.614 E(ELEC)=-23701.995 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=31.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.024, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.129 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.239 E(NOE)= 2.861 ========== spectrum 1 restraint 526 ========== set-i-atoms 78 VAL HN set-j-atoms 78 VAL HB R= 3.383 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.213 E(NOE)= 2.260 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.404 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.294 E(NOE)= 4.331 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 3 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 3 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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= 2.783 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 51 ========== set-i-atoms 74 TYR HN set-j-atoms 74 TYR HB2 R= 3.625 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.105 E(NOE)= 0.546 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.821 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.111 E(NOE)= 0.620 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.092 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.142 E(NOE)= 1.003 ========== spectrum 1 restraint 101 ========== set-i-atoms 55 GLU HA set-j-atoms 55 GLU HG1 R= 4.186 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.116 E(NOE)= 0.671 ========== spectrum 1 restraint 114 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HG R= 3.957 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.129 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.239 E(NOE)= 2.861 ========== spectrum 1 restraint 128 ========== set-i-atoms 72 LYS HA set-j-atoms 72 LYS HG1 R= 3.718 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 183 ========== set-i-atoms 34 LEU HG set-j-atoms 58 LEU HG R= 2.927 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 452 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.117 E(NOE)= 0.679 ========== spectrum 1 restraint 504 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.415 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 526 ========== set-i-atoms 78 VAL HN set-j-atoms 78 VAL HB R= 3.383 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.213 E(NOE)= 2.260 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.162 E(NOE)= 1.314 ========== spectrum 1 restraint 550 ========== set-i-atoms 48 ASN HA set-j-atoms 49 GLY HN R= 3.068 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 567 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.464 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.144 E(NOE)= 1.042 ========== spectrum 1 restraint 581 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.594 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.114 E(NOE)= 0.654 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.404 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.294 E(NOE)= 4.331 ========== spectrum 1 restraint 584 ========== set-i-atoms 81 LEU HB2 set-j-atoms 82 ALA HN R= 3.648 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.168 E(NOE)= 1.407 ========== spectrum 1 restraint 606 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 4.031 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.391 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 615 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 645 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HN R= 5.403 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.153 E(NOE)= 1.163 ========== 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)= 1.132 NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 23 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.1)= 23 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.236738E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.649 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.649274 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 81 N | 81 CA ) 1.382 1.458 -0.076 1.459 250.000 ( 81 C | 82 N ) 1.278 1.329 -0.051 0.642 250.000 ( 91 N | 91 CA ) 1.401 1.458 -0.057 0.808 250.000 ( 90 C | 91 N ) 1.271 1.329 -0.058 0.854 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191055E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 HZ1 | 11 NZ | 11 HZ2 ) 102.872 108.199 -5.327 0.432 50.000 ( 34 HN | 34 N | 34 CA ) 112.722 119.237 -6.515 0.646 50.000 ( 34 CB | 34 CG | 34 HG ) 103.890 109.249 -5.359 0.437 50.000 ( 35 CB | 35 CG | 35 CD ) 116.401 111.312 5.089 1.972 250.000 ( 44 CZ | 44 NH1 | 44 HH11) 125.064 119.999 5.065 0.391 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.975 120.002 -5.027 0.385 50.000 ( 67 CG | 67 ND2 | 67 HD21) 123.294 118.185 5.109 0.398 50.000 ( 75 CZ | 75 NH1 | 75 HH11) 125.616 119.999 5.617 0.481 50.000 ( 75 CZ | 75 NH2 | 75 HH21) 126.310 119.999 6.311 0.607 50.000 ( 78 CA | 78 CB | 78 HB ) 99.384 108.278 -8.894 1.205 50.000 ( 78 HB | 78 CB | 78 CG1 ) 115.486 108.128 7.358 0.825 50.000 ( 81 HN | 81 N | 81 CA ) 111.316 119.237 -7.921 0.956 50.000 ( 81 CA | 81 CB | 81 HB1 ) 103.563 109.283 -5.720 0.498 50.000 ( 81 CA | 81 CB | 81 HB2 ) 103.145 109.283 -6.138 0.574 50.000 ( 80 C | 81 N | 81 HN ) 125.994 119.249 6.745 0.693 50.000 ( 91 CA | 91 CB | 91 HB ) 102.943 108.278 -5.335 0.433 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.075 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07504 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 171.786 180.000 8.214 2.055 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.808 180.000 5.192 0.821 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.334 180.000 6.666 1.354 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.853 180.000 -6.147 1.151 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 172.815 180.000 7.185 1.572 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.965 180.000 -6.035 1.109 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -172.079 180.000 -7.921 1.911 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.823 180.000 -5.177 0.816 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -172.711 180.000 -7.289 1.618 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.242 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.24188 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($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 4973 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4973 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 155697 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3667.509 grad(E)=3.034 E(BOND)=51.435 E(ANGL)=163.772 | | E(DIHE)=446.636 E(IMPR)=49.396 E(VDW )=-368.751 E(ELEC)=-4044.767 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=31.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4973 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_17.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= 4973 current= 0 HEAP: maximum use= 2504225 current use= 822672 X-PLOR: total CPU time= 1032.5100 s X-PLOR: entry time at 08:11:41 12-Jan-04 X-PLOR: exit time at 08:28:56 12-Jan-04