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: 3-Feb-04 23:46:27 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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/volkman/at3g01050/valid/168e/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: 3-Feb-04 23:10:39 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 @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g01050/valid/168e/analyzed_input/analyzed_9.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 5272.81 COOR>REMARK E-NOE_restraints: 34.4936 COOR>REMARK E-CDIH_restraints: 0.923718 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.463226E-02 COOR>REMARK RMS-CDIH_restraints: 0.352531 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 1 1 4 17 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: 3-Feb-04 22:54:08 created by user: COOR>ATOM 1 HA GLU 1 2.113 -1.021 -1.600 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.382 0.865 -2.301 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: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:40:16 $ X-PLOR>!$RCSfile: waterrefine9.log,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 28.370000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.754000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.936000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.774000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.762000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.228000 X-PLOR>evaluate ($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= 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) 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= 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) 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= 1700(MAXA= 36000) NBOND= 1674(MAXB= 36000) NTHETA= 2963(MAXT= 36000) NGRP= 141(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= 2348(MAXA= 36000) NBOND= 2106(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 357(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= 1715(MAXA= 36000) NBOND= 1684(MAXB= 36000) NTHETA= 2968(MAXT= 36000) NGRP= 146(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= 2363(MAXA= 36000) NBOND= 2116(MAXB= 36000) NTHETA= 3184(MAXT= 36000) NGRP= 362(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= 1817(MAXA= 36000) NBOND= 1752(MAXB= 36000) NTHETA= 3002(MAXT= 36000) NGRP= 180(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= 2465(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3218(MAXT= 36000) NGRP= 396(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2000(MAXA= 36000) NBOND= 1874(MAXB= 36000) NTHETA= 3063(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2648(MAXA= 36000) NBOND= 2306(MAXB= 36000) NTHETA= 3279(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2210(MAXA= 36000) NBOND= 2014(MAXB= 36000) NTHETA= 3133(MAXT= 36000) NGRP= 311(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2858(MAXA= 36000) NBOND= 2446(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 527(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2228(MAXA= 36000) NBOND= 2026(MAXB= 36000) NTHETA= 3139(MAXT= 36000) NGRP= 317(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= 2876(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3355(MAXT= 36000) NGRP= 533(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= 2375(MAXA= 36000) NBOND= 2124(MAXB= 36000) NTHETA= 3188(MAXT= 36000) NGRP= 366(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2579(MAXA= 36000) NBOND= 2260(MAXB= 36000) NTHETA= 3256(MAXT= 36000) NGRP= 434(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= 3227(MAXA= 36000) NBOND= 2692(MAXB= 36000) NTHETA= 3472(MAXT= 36000) NGRP= 650(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= 2738(MAXA= 36000) NBOND= 2366(MAXB= 36000) NTHETA= 3309(MAXT= 36000) NGRP= 487(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= 3386(MAXA= 36000) NBOND= 2798(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 703(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= 2738(MAXA= 36000) NBOND= 2366(MAXB= 36000) NTHETA= 3309(MAXT= 36000) NGRP= 487(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= 3386(MAXA= 36000) NBOND= 2798(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 703(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= 2747(MAXA= 36000) NBOND= 2372(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 490(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= 3395(MAXA= 36000) NBOND= 2804(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 706(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= 2762(MAXA= 36000) NBOND= 2382(MAXB= 36000) NTHETA= 3317(MAXT= 36000) NGRP= 495(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= 3410(MAXA= 36000) NBOND= 2814(MAXB= 36000) NTHETA= 3533(MAXT= 36000) NGRP= 711(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= 2762(MAXA= 36000) NBOND= 2382(MAXB= 36000) NTHETA= 3317(MAXT= 36000) NGRP= 495(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= 3410(MAXA= 36000) NBOND= 2814(MAXB= 36000) NTHETA= 3533(MAXT= 36000) NGRP= 711(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= 2762(MAXA= 36000) NBOND= 2382(MAXB= 36000) NTHETA= 3317(MAXT= 36000) NGRP= 495(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= 3410(MAXA= 36000) NBOND= 2814(MAXB= 36000) NTHETA= 3533(MAXT= 36000) NGRP= 711(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= 2762(MAXA= 36000) NBOND= 2382(MAXB= 36000) NTHETA= 3317(MAXT= 36000) NGRP= 495(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= 3410(MAXA= 36000) NBOND= 2814(MAXB= 36000) NTHETA= 3533(MAXT= 36000) NGRP= 711(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= 2774(MAXA= 36000) NBOND= 2390(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 499(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= 3422(MAXA= 36000) NBOND= 2822(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2975(MAXA= 36000) NBOND= 2524(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 566(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= 3623(MAXA= 36000) NBOND= 2956(MAXB= 36000) NTHETA= 3604(MAXT= 36000) NGRP= 782(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= 3074(MAXA= 36000) NBOND= 2590(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 599(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= 3722(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 815(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= 3122(MAXA= 36000) NBOND= 2622(MAXB= 36000) NTHETA= 3437(MAXT= 36000) NGRP= 615(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= 3770(MAXA= 36000) NBOND= 3054(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 831(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= 3353(MAXA= 36000) NBOND= 2776(MAXB= 36000) NTHETA= 3514(MAXT= 36000) NGRP= 692(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= 4001(MAXA= 36000) NBOND= 3208(MAXB= 36000) NTHETA= 3730(MAXT= 36000) NGRP= 908(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3422(MAXA= 36000) NBOND= 2822(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4070(MAXA= 36000) NBOND= 3254(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3590(MAXA= 36000) NBOND= 2934(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 771(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= 4238(MAXA= 36000) NBOND= 3366(MAXB= 36000) NTHETA= 3809(MAXT= 36000) NGRP= 987(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= 3764(MAXA= 36000) NBOND= 3050(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 829(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= 4412(MAXA= 36000) NBOND= 3482(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 1045(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= 3992(MAXA= 36000) NBOND= 3202(MAXB= 36000) NTHETA= 3727(MAXT= 36000) NGRP= 905(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= 4640(MAXA= 36000) NBOND= 3634(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 1121(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= 4211(MAXA= 36000) NBOND= 3348(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 978(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= 4859(MAXA= 36000) NBOND= 3780(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4223(MAXA= 36000) NBOND= 3356(MAXB= 36000) NTHETA= 3804(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4871(MAXA= 36000) NBOND= 3788(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(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= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(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= 4277(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 1000(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= 4925(MAXA= 36000) NBOND= 3824(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1216(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= 4277(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 1000(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= 4925(MAXA= 36000) NBOND= 3824(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1216(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= 4277(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 1000(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= 4925(MAXA= 36000) NBOND= 3824(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1216(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= 4277(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 1000(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= 4925(MAXA= 36000) NBOND= 3824(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1216(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= 4277(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 1000(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= 4925(MAXA= 36000) NBOND= 3824(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1216(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4931(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1218(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4931(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1218(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4931(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1218(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= 4373(MAXA= 36000) NBOND= 3456(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 1032(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= 5021(MAXA= 36000) NBOND= 3888(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4544(MAXA= 36000) NBOND= 3570(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 1089(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= 5192(MAXA= 36000) NBOND= 4002(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 1305(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= 4643(MAXA= 36000) NBOND= 3636(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 1122(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= 5291(MAXA= 36000) NBOND= 4068(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 1338(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= 4643(MAXA= 36000) NBOND= 3636(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 1122(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= 5291(MAXA= 36000) NBOND= 4068(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 1338(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= 4745(MAXA= 36000) NBOND= 3704(MAXB= 36000) NTHETA= 3978(MAXT= 36000) NGRP= 1156(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= 5393(MAXA= 36000) NBOND= 4136(MAXB= 36000) NTHETA= 4194(MAXT= 36000) NGRP= 1372(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= 4877(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1200(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= 5525(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 1416(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= 4883(MAXA= 36000) NBOND= 3796(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1202(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= 5531(MAXA= 36000) NBOND= 4228(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1418(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= 4883(MAXA= 36000) NBOND= 3796(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1202(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= 5531(MAXA= 36000) NBOND= 4228(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1418(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= 4883(MAXA= 36000) NBOND= 3796(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1202(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= 5531(MAXA= 36000) NBOND= 4228(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1418(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= 4883(MAXA= 36000) NBOND= 3796(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1202(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= 5531(MAXA= 36000) NBOND= 4228(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1418(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= 4883(MAXA= 36000) NBOND= 3796(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1202(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= 4883(MAXA= 36000) NBOND= 3796(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1202(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 4883 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/volkman/at3g01050/valid/168e/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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 7 and name HN ) (resid 7 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 7 and name HN ) (resid 7 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.290 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.640 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 13 and name HN ) (resid 13 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.460 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.310 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.680 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.840 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.650 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.070 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 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 4883 SELRPN: 3 atoms have been selected out of 4883 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.510 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.180 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 95 and name HB# ) (resid 96 and name HN ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 1 atoms have been selected out of 4883 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4883 SELRPN: 2 atoms have been selected out of 4883 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 4883 SELRPN: 2 atoms have been selected out of 4883 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/volkman/at3g01050/valid/168e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4883 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 4883 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4883 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4883 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4883 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3297 atoms have been selected out of 4883 SELRPN: 3297 atoms have been selected out of 4883 SELRPN: 3297 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4883 SELRPN: 1586 atoms have been selected out of 4883 SELRPN: 1586 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9891 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12292 exclusions, 4145 interactions(1-4) and 8147 GB exclusions NBONDS: found 465957 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9277.250 grad(E)=13.847 E(BOND)=114.511 E(ANGL)=157.644 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=974.704 E(ELEC)=-11335.598 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9365.209 grad(E)=12.501 E(BOND)=119.303 E(ANGL)=164.719 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=966.497 E(ELEC)=-11427.218 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9485.838 grad(E)=11.968 E(BOND)=199.445 E(ANGL)=280.529 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=941.617 E(ELEC)=-11718.919 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9634.117 grad(E)=10.940 E(BOND)=311.484 E(ANGL)=210.926 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=923.106 E(ELEC)=-11891.122 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9698.974 grad(E)=11.229 E(BOND)=522.091 E(ANGL)=166.768 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=902.540 E(ELEC)=-12101.862 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9903.840 grad(E)=10.876 E(BOND)=558.279 E(ANGL)=168.465 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=905.206 E(ELEC)=-12347.280 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10043.021 grad(E)=12.467 E(BOND)=839.250 E(ANGL)=186.570 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=923.121 E(ELEC)=-12803.451 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10393.579 grad(E)=14.723 E(BOND)=714.303 E(ANGL)=238.156 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=968.432 E(ELEC)=-13125.959 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10393.611 grad(E)=14.798 E(BOND)=714.329 E(ANGL)=240.460 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=969.136 E(ELEC)=-13129.026 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10741.378 grad(E)=13.465 E(BOND)=704.543 E(ANGL)=245.739 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1018.650 E(ELEC)=-13521.800 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10746.557 grad(E)=12.874 E(BOND)=692.242 E(ANGL)=220.744 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1010.740 E(ELEC)=-13481.773 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10893.598 grad(E)=11.487 E(BOND)=472.698 E(ANGL)=199.954 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1001.960 E(ELEC)=-13379.699 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10897.619 grad(E)=11.016 E(BOND)=495.101 E(ANGL)=186.955 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1002.956 E(ELEC)=-13394.121 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10963.936 grad(E)=10.514 E(BOND)=409.922 E(ANGL)=170.315 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=999.844 E(ELEC)=-13355.506 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10981.838 grad(E)=10.850 E(BOND)=358.008 E(ANGL)=173.608 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=997.577 E(ELEC)=-13322.520 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11031.509 grad(E)=11.192 E(BOND)=295.611 E(ANGL)=249.506 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=984.276 E(ELEC)=-13372.392 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11035.713 grad(E)=10.749 E(BOND)=306.530 E(ANGL)=220.873 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=986.910 E(ELEC)=-13361.515 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11110.727 grad(E)=10.607 E(BOND)=267.382 E(ANGL)=217.736 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=981.844 E(ELEC)=-13389.178 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-11191.036 grad(E)=11.488 E(BOND)=258.624 E(ANGL)=219.188 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=978.039 E(ELEC)=-13458.377 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466161 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11371.743 grad(E)=11.797 E(BOND)=375.061 E(ANGL)=194.622 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=955.389 E(ELEC)=-13708.304 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-11376.807 grad(E)=12.267 E(BOND)=411.978 E(ANGL)=204.175 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=953.625 E(ELEC)=-13758.075 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11449.055 grad(E)=11.972 E(BOND)=713.679 E(ANGL)=211.370 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=927.522 E(ELEC)=-14113.115 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11493.094 grad(E)=10.571 E(BOND)=566.098 E(ANGL)=173.189 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=934.742 E(ELEC)=-13978.612 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11530.589 grad(E)=10.382 E(BOND)=515.133 E(ANGL)=171.466 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=931.933 E(ELEC)=-13960.610 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11557.699 grad(E)=10.757 E(BOND)=454.256 E(ANGL)=177.195 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=927.395 E(ELEC)=-13928.033 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11607.066 grad(E)=11.292 E(BOND)=398.886 E(ANGL)=215.123 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=936.204 E(ELEC)=-13968.769 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11610.417 grad(E)=10.852 E(BOND)=407.034 E(ANGL)=197.631 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=934.025 E(ELEC)=-13960.597 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11681.673 grad(E)=10.851 E(BOND)=378.380 E(ANGL)=210.685 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=955.949 E(ELEC)=-14038.178 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11690.905 grad(E)=11.232 E(BOND)=380.961 E(ANGL)=225.917 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=971.213 E(ELEC)=-14080.486 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11731.986 grad(E)=11.337 E(BOND)=352.078 E(ANGL)=191.955 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=987.849 E(ELEC)=-14075.358 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11743.932 grad(E)=10.534 E(BOND)=357.510 E(ANGL)=182.053 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=982.026 E(ELEC)=-14077.011 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11781.294 grad(E)=10.390 E(BOND)=365.995 E(ANGL)=178.034 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=987.507 E(ELEC)=-14124.319 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11851.556 grad(E)=11.056 E(BOND)=464.411 E(ANGL)=193.415 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1020.110 E(ELEC)=-14340.981 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11888.315 grad(E)=12.362 E(BOND)=619.188 E(ANGL)=225.913 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1057.753 E(ELEC)=-14602.658 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11917.186 grad(E)=10.860 E(BOND)=539.316 E(ANGL)=187.469 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1039.313 E(ELEC)=-14494.773 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12012.147 grad(E)=10.479 E(BOND)=475.342 E(ANGL)=177.423 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1060.980 E(ELEC)=-14537.381 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466955 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-12075.982 grad(E)=10.931 E(BOND)=431.661 E(ANGL)=181.668 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1111.797 E(ELEC)=-14612.598 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-11922.471 grad(E)=16.009 E(BOND)=474.724 E(ANGL)=453.497 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1204.177 E(ELEC)=-14866.359 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12132.796 grad(E)=10.603 E(BOND)=417.091 E(ANGL)=204.081 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1137.492 E(ELEC)=-14702.949 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12173.236 grad(E)=10.282 E(BOND)=378.495 E(ANGL)=186.548 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1148.929 E(ELEC)=-14698.698 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- 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 4883 X-PLOR> vector do (refx=x) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refy=y) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refz=z) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1878 atoms have been selected out of 4883 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4883 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4883 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4883 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4883 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4883 SELRPN: 0 atoms have been selected out of 4883 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14649 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12292 exclusions, 4145 interactions(1-4) and 8147 GB exclusions NBONDS: found 467059 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 =-12173.236 grad(E)=10.282 E(BOND)=378.495 E(ANGL)=186.548 | | E(DIHE)=718.002 E(IMPR)=58.071 E(VDW )=1148.929 E(ELEC)=-14698.698 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=34.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12183.373 grad(E)=9.994 E(BOND)=372.166 E(ANGL)=185.627 | | E(DIHE)=717.953 E(IMPR)=57.657 E(VDW )=1147.178 E(ELEC)=-14699.250 | | E(HARM)=0.001 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=34.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-12261.619 grad(E)=7.567 E(BOND)=326.698 E(ANGL)=178.282 | | E(DIHE)=717.518 E(IMPR)=54.144 E(VDW )=1131.678 E(ELEC)=-14704.217 | | E(HARM)=0.058 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=33.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12356.930 grad(E)=5.710 E(BOND)=310.041 E(ANGL)=166.644 | | E(DIHE)=716.284 E(IMPR)=46.361 E(VDW )=1089.931 E(ELEC)=-14718.411 | | E(HARM)=0.733 E(CDIH)=0.380 E(NCS )=0.000 E(NOE )=31.107 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12452.114 grad(E)=4.297 E(BOND)=299.099 E(ANGL)=157.990 | | E(DIHE)=715.120 E(IMPR)=38.033 E(VDW )=1047.118 E(ELEC)=-14739.142 | | E(HARM)=1.331 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=27.775 | | E(COUP)=0.000 E(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 =-12538.240 grad(E)=6.436 E(BOND)=349.871 E(ANGL)=155.542 | | E(DIHE)=712.708 E(IMPR)=30.676 E(VDW )=968.474 E(ELEC)=-14783.197 | | E(HARM)=4.203 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=21.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-12681.122 grad(E)=7.038 E(BOND)=376.895 E(ANGL)=153.217 | | E(DIHE)=709.630 E(IMPR)=39.197 E(VDW )=870.535 E(ELEC)=-14861.984 | | E(HARM)=13.016 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=12.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-12687.160 grad(E)=5.671 E(BOND)=351.178 E(ANGL)=148.477 | | E(DIHE)=710.125 E(IMPR)=37.392 E(VDW )=884.646 E(ELEC)=-14848.811 | | E(HARM)=11.064 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=13.970 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12786.183 grad(E)=5.372 E(BOND)=343.523 E(ANGL)=158.609 | | E(DIHE)=708.135 E(IMPR)=40.328 E(VDW )=828.077 E(ELEC)=-14900.320 | | E(HARM)=19.076 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=10.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12786.870 grad(E)=5.663 E(BOND)=349.044 E(ANGL)=160.534 | | E(DIHE)=707.967 E(IMPR)=40.661 E(VDW )=823.536 E(ELEC)=-14904.968 | | E(HARM)=19.959 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=10.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12874.878 grad(E)=5.063 E(BOND)=333.407 E(ANGL)=172.757 | | E(DIHE)=705.826 E(IMPR)=44.965 E(VDW )=776.846 E(ELEC)=-14951.485 | | E(HARM)=29.174 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=8.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12876.079 grad(E)=4.495 E(BOND)=326.376 E(ANGL)=170.496 | | E(DIHE)=706.042 E(IMPR)=44.444 E(VDW )=781.335 E(ELEC)=-14946.670 | | E(HARM)=28.088 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=8.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12954.740 grad(E)=3.030 E(BOND)=305.771 E(ANGL)=185.006 | | E(DIHE)=704.940 E(IMPR)=48.587 E(VDW )=747.726 E(ELEC)=-14997.183 | | E(HARM)=39.285 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=6.735 | | 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= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-12969.236 grad(E)=4.081 E(BOND)=315.267 E(ANGL)=201.709 | | E(DIHE)=704.323 E(IMPR)=51.931 E(VDW )=728.957 E(ELEC)=-15029.882 | | E(HARM)=47.999 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=6.094 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-13029.047 grad(E)=4.938 E(BOND)=320.124 E(ANGL)=216.435 | | E(DIHE)=703.234 E(IMPR)=61.996 E(VDW )=695.431 E(ELEC)=-15102.742 | | E(HARM)=69.093 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=5.227 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-13031.996 grad(E)=3.992 E(BOND)=309.292 E(ANGL)=211.618 | | E(DIHE)=703.417 E(IMPR)=60.029 E(VDW )=700.774 E(ELEC)=-15089.816 | | E(HARM)=64.941 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=5.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-13102.019 grad(E)=3.145 E(BOND)=308.985 E(ANGL)=201.509 | | E(DIHE)=702.440 E(IMPR)=62.098 E(VDW )=681.741 E(ELEC)=-15142.954 | | E(HARM)=77.872 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=5.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-13104.172 grad(E)=3.708 E(BOND)=317.629 E(ANGL)=201.817 | | E(DIHE)=702.242 E(IMPR)=62.693 E(VDW )=678.210 E(ELEC)=-15153.958 | | E(HARM)=80.901 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=5.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-13170.195 grad(E)=3.555 E(BOND)=320.018 E(ANGL)=192.889 | | E(DIHE)=701.657 E(IMPR)=64.221 E(VDW )=670.386 E(ELEC)=-15223.200 | | E(HARM)=96.244 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=5.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-13170.387 grad(E)=3.755 E(BOND)=322.490 E(ANGL)=193.285 | | E(DIHE)=701.628 E(IMPR)=64.351 E(VDW )=670.055 E(ELEC)=-15227.126 | | E(HARM)=97.221 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=6.038 | | E(COUP)=0.000 E(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 =-13224.017 grad(E)=3.965 E(BOND)=320.693 E(ANGL)=185.301 | | E(DIHE)=701.037 E(IMPR)=64.555 E(VDW )=669.791 E(ELEC)=-15290.314 | | E(HARM)=114.489 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=7.922 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-13226.070 grad(E)=3.261 E(BOND)=313.537 E(ANGL)=184.230 | | E(DIHE)=701.113 E(IMPR)=64.396 E(VDW )=669.525 E(ELEC)=-15280.160 | | E(HARM)=111.412 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=7.565 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-13269.444 grad(E)=3.160 E(BOND)=315.229 E(ANGL)=177.516 | | E(DIHE)=700.309 E(IMPR)=61.562 E(VDW )=672.197 E(ELEC)=-15328.776 | | E(HARM)=121.049 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=9.017 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-13269.496 grad(E)=3.269 E(BOND)=316.382 E(ANGL)=177.557 | | E(DIHE)=700.282 E(IMPR)=61.479 E(VDW )=672.331 E(ELEC)=-15330.503 | | E(HARM)=121.427 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=9.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13317.220 grad(E)=3.081 E(BOND)=320.543 E(ANGL)=172.292 | | E(DIHE)=699.408 E(IMPR)=61.986 E(VDW )=676.703 E(ELEC)=-15395.393 | | E(HARM)=134.769 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=10.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-13317.697 grad(E)=3.400 E(BOND)=324.422 E(ANGL)=172.656 | | E(DIHE)=699.315 E(IMPR)=62.099 E(VDW )=677.318 E(ELEC)=-15402.576 | | E(HARM)=136.389 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=10.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13370.433 grad(E)=3.011 E(BOND)=321.601 E(ANGL)=162.739 | | E(DIHE)=698.009 E(IMPR)=60.694 E(VDW )=680.552 E(ELEC)=-15462.794 | | E(HARM)=153.764 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=11.399 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-13370.908 grad(E)=3.296 E(BOND)=324.415 E(ANGL)=163.006 | | E(DIHE)=697.878 E(IMPR)=60.624 E(VDW )=681.048 E(ELEC)=-15469.081 | | E(HARM)=155.755 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=11.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13410.098 grad(E)=3.667 E(BOND)=330.988 E(ANGL)=175.007 | | E(DIHE)=695.656 E(IMPR)=58.830 E(VDW )=684.491 E(ELEC)=-15545.580 | | E(HARM)=175.408 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=11.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13412.053 grad(E)=2.963 E(BOND)=323.503 E(ANGL)=171.007 | | E(DIHE)=696.048 E(IMPR)=59.066 E(VDW )=683.642 E(ELEC)=-15531.905 | | E(HARM)=171.645 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=11.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13446.900 grad(E)=2.744 E(BOND)=318.997 E(ANGL)=176.024 | | E(DIHE)=694.778 E(IMPR)=58.821 E(VDW )=688.712 E(ELEC)=-15582.278 | | E(HARM)=185.125 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=10.750 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13446.983 grad(E)=2.881 E(BOND)=320.071 E(ANGL)=176.549 | | E(DIHE)=694.715 E(IMPR)=58.822 E(VDW )=689.009 E(ELEC)=-15584.866 | | E(HARM)=185.859 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=10.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13482.067 grad(E)=2.655 E(BOND)=311.669 E(ANGL)=174.319 | | E(DIHE)=693.590 E(IMPR)=57.215 E(VDW )=694.143 E(ELEC)=-15622.276 | | E(HARM)=197.767 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=10.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-13482.298 grad(E)=2.876 E(BOND)=312.885 E(ANGL)=174.754 | | E(DIHE)=693.494 E(IMPR)=57.104 E(VDW )=694.660 E(ELEC)=-15625.564 | | E(HARM)=198.890 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=10.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13518.694 grad(E)=2.768 E(BOND)=320.520 E(ANGL)=182.805 | | E(DIHE)=691.536 E(IMPR)=56.845 E(VDW )=697.342 E(ELEC)=-15692.144 | | E(HARM)=213.598 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=9.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13518.706 grad(E)=2.819 E(BOND)=321.102 E(ANGL)=183.100 | | E(DIHE)=691.502 E(IMPR)=56.847 E(VDW )=697.407 E(ELEC)=-15693.352 | | E(HARM)=213.884 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=9.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13554.371 grad(E)=2.664 E(BOND)=326.933 E(ANGL)=187.001 | | E(DIHE)=690.058 E(IMPR)=56.482 E(VDW )=702.462 E(ELEC)=-15756.356 | | E(HARM)=228.805 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=9.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13554.395 grad(E)=2.734 E(BOND)=327.736 E(ANGL)=187.293 | | E(DIHE)=690.021 E(IMPR)=56.481 E(VDW )=702.619 E(ELEC)=-15758.028 | | E(HARM)=229.231 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=9.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13586.359 grad(E)=2.929 E(BOND)=327.639 E(ANGL)=186.312 | | E(DIHE)=688.965 E(IMPR)=55.372 E(VDW )=710.190 E(ELEC)=-15807.996 | | E(HARM)=242.667 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=9.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13586.426 grad(E)=2.799 E(BOND)=326.597 E(ANGL)=186.035 | | E(DIHE)=689.010 E(IMPR)=55.405 E(VDW )=709.823 E(ELEC)=-15805.794 | | E(HARM)=242.030 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=9.656 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14649 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13828.456 grad(E)=2.889 E(BOND)=326.597 E(ANGL)=186.035 | | E(DIHE)=689.010 E(IMPR)=55.405 E(VDW )=709.823 E(ELEC)=-15805.794 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=9.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13837.058 grad(E)=2.153 E(BOND)=322.215 E(ANGL)=185.216 | | E(DIHE)=688.935 E(IMPR)=55.689 E(VDW )=709.631 E(ELEC)=-15809.183 | | E(HARM)=0.006 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=9.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13846.337 grad(E)=1.964 E(BOND)=321.612 E(ANGL)=185.150 | | E(DIHE)=688.745 E(IMPR)=56.428 E(VDW )=709.175 E(ELEC)=-15817.918 | | E(HARM)=0.075 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=9.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13859.578 grad(E)=1.491 E(BOND)=316.426 E(ANGL)=180.308 | | E(DIHE)=688.640 E(IMPR)=56.669 E(VDW )=708.691 E(ELEC)=-15820.816 | | E(HARM)=0.164 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=9.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13867.071 grad(E)=2.262 E(BOND)=317.885 E(ANGL)=175.212 | | E(DIHE)=688.490 E(IMPR)=57.102 E(VDW )=708.123 E(ELEC)=-15825.188 | | E(HARM)=0.449 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=9.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13891.268 grad(E)=2.150 E(BOND)=311.874 E(ANGL)=166.210 | | E(DIHE)=688.155 E(IMPR)=58.680 E(VDW )=707.271 E(ELEC)=-15836.167 | | E(HARM)=1.361 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=9.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13891.907 grad(E)=2.523 E(BOND)=313.243 E(ANGL)=165.605 | | E(DIHE)=688.096 E(IMPR)=59.025 E(VDW )=707.192 E(ELEC)=-15838.294 | | E(HARM)=1.617 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=9.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13917.968 grad(E)=2.143 E(BOND)=319.140 E(ANGL)=174.183 | | E(DIHE)=686.797 E(IMPR)=60.784 E(VDW )=703.828 E(ELEC)=-15880.454 | | E(HARM)=3.823 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=9.922 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13918.038 grad(E)=2.248 E(BOND)=320.238 E(ANGL)=175.055 | | E(DIHE)=686.727 E(IMPR)=60.898 E(VDW )=703.684 E(ELEC)=-15882.762 | | E(HARM)=3.979 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=9.947 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13940.697 grad(E)=2.014 E(BOND)=321.878 E(ANGL)=179.045 | | E(DIHE)=685.722 E(IMPR)=62.518 E(VDW )=702.599 E(ELEC)=-15911.374 | | E(HARM)=6.573 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=9.984 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13940.898 grad(E)=2.209 E(BOND)=323.589 E(ANGL)=179.853 | | E(DIHE)=685.619 E(IMPR)=62.706 E(VDW )=702.540 E(ELEC)=-15914.344 | | E(HARM)=6.896 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=10.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13960.056 grad(E)=2.558 E(BOND)=327.805 E(ANGL)=184.336 | | E(DIHE)=684.694 E(IMPR)=64.618 E(VDW )=705.657 E(ELEC)=-15949.130 | | E(HARM)=10.761 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=10.001 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13960.386 grad(E)=2.249 E(BOND)=325.358 E(ANGL)=183.437 | | E(DIHE)=684.799 E(IMPR)=64.380 E(VDW )=705.245 E(ELEC)=-15945.110 | | E(HARM)=10.251 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=9.991 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13984.227 grad(E)=1.895 E(BOND)=326.472 E(ANGL)=194.458 | | E(DIHE)=683.411 E(IMPR)=65.863 E(VDW )=709.206 E(ELEC)=-15988.752 | | E(HARM)=14.763 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=9.578 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13985.707 grad(E)=2.406 E(BOND)=330.969 E(ANGL)=199.347 | | E(DIHE)=682.972 E(IMPR)=66.395 E(VDW )=710.669 E(ELEC)=-16002.811 | | E(HARM)=16.466 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=9.479 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14013.393 grad(E)=2.427 E(BOND)=328.955 E(ANGL)=207.898 | | E(DIHE)=681.303 E(IMPR)=68.296 E(VDW )=717.205 E(ELEC)=-16051.940 | | E(HARM)=24.929 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=8.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14013.530 grad(E)=2.608 E(BOND)=330.112 E(ANGL)=209.006 | | E(DIHE)=681.181 E(IMPR)=68.456 E(VDW )=717.760 E(ELEC)=-16055.676 | | E(HARM)=25.664 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=8.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-14045.779 grad(E)=2.433 E(BOND)=331.767 E(ANGL)=219.108 | | E(DIHE)=679.637 E(IMPR)=70.490 E(VDW )=726.312 E(ELEC)=-16120.209 | | E(HARM)=37.382 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=8.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-14046.601 grad(E)=2.842 E(BOND)=335.936 E(ANGL)=221.833 | | E(DIHE)=679.359 E(IMPR)=70.904 E(VDW )=728.098 E(ELEC)=-16132.398 | | E(HARM)=39.892 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=8.334 | | 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 468272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-14081.397 grad(E)=2.835 E(BOND)=343.441 E(ANGL)=235.659 | | E(DIHE)=677.282 E(IMPR)=72.573 E(VDW )=739.269 E(ELEC)=-16216.532 | | E(HARM)=57.433 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=8.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14081.493 grad(E)=2.984 E(BOND)=345.212 E(ANGL)=236.717 | | E(DIHE)=677.171 E(IMPR)=72.676 E(VDW )=739.954 E(ELEC)=-16221.230 | | E(HARM)=58.521 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=8.276 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14120.439 grad(E)=2.754 E(BOND)=342.428 E(ANGL)=238.550 | | E(DIHE)=674.902 E(IMPR)=73.279 E(VDW )=754.474 E(ELEC)=-16294.701 | | E(HARM)=80.783 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=8.532 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-14120.954 grad(E)=3.070 E(BOND)=345.209 E(ANGL)=239.622 | | E(DIHE)=674.619 E(IMPR)=73.391 E(VDW )=756.521 E(ELEC)=-16304.322 | | E(HARM)=83.990 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=8.585 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14160.446 grad(E)=2.982 E(BOND)=345.561 E(ANGL)=236.294 | | E(DIHE)=672.833 E(IMPR)=73.485 E(VDW )=777.882 E(ELEC)=-16391.313 | | E(HARM)=113.306 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=9.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14160.446 grad(E)=2.980 E(BOND)=345.532 E(ANGL)=236.291 | | E(DIHE)=672.835 E(IMPR)=73.484 E(VDW )=777.861 E(ELEC)=-16391.229 | | E(HARM)=113.276 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=9.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14196.029 grad(E)=3.010 E(BOND)=347.455 E(ANGL)=236.532 | | E(DIHE)=671.238 E(IMPR)=72.676 E(VDW )=795.544 E(ELEC)=-16475.882 | | E(HARM)=143.149 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=10.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14196.085 grad(E)=2.900 E(BOND)=346.402 E(ANGL)=236.276 | | E(DIHE)=671.296 E(IMPR)=72.693 E(VDW )=794.827 E(ELEC)=-16472.624 | | E(HARM)=141.923 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=10.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14228.002 grad(E)=2.696 E(BOND)=345.393 E(ANGL)=230.027 | | E(DIHE)=669.731 E(IMPR)=71.794 E(VDW )=807.172 E(ELEC)=-16536.375 | | E(HARM)=170.129 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=10.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14228.036 grad(E)=2.616 E(BOND)=344.710 E(ANGL)=230.038 | | E(DIHE)=669.778 E(IMPR)=71.811 E(VDW )=806.757 E(ELEC)=-16534.371 | | E(HARM)=169.194 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=10.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14252.896 grad(E)=2.309 E(BOND)=347.950 E(ANGL)=226.077 | | E(DIHE)=669.077 E(IMPR)=70.868 E(VDW )=816.063 E(ELEC)=-16588.026 | | E(HARM)=191.233 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=11.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14252.912 grad(E)=2.254 E(BOND)=347.397 E(ANGL)=226.068 | | E(DIHE)=669.094 E(IMPR)=70.886 E(VDW )=815.815 E(ELEC)=-16586.680 | | E(HARM)=190.657 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=11.465 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14272.963 grad(E)=2.053 E(BOND)=348.260 E(ANGL)=223.952 | | E(DIHE)=668.242 E(IMPR)=70.144 E(VDW )=821.966 E(ELEC)=-16625.278 | | E(HARM)=206.534 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=12.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14273.197 grad(E)=2.266 E(BOND)=349.898 E(ANGL)=224.075 | | E(DIHE)=668.142 E(IMPR)=70.076 E(VDW )=822.761 E(ELEC)=-16629.943 | | E(HARM)=208.523 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=12.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14295.659 grad(E)=2.015 E(BOND)=340.879 E(ANGL)=217.337 | | E(DIHE)=667.026 E(IMPR)=69.479 E(VDW )=831.572 E(ELEC)=-16662.109 | | E(HARM)=226.346 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=12.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-14295.876 grad(E)=2.212 E(BOND)=341.428 E(ANGL)=217.067 | | E(DIHE)=666.908 E(IMPR)=69.438 E(VDW )=832.599 E(ELEC)=-16665.617 | | E(HARM)=228.370 E(CDIH)=0.936 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14311.531 grad(E)=2.525 E(BOND)=341.988 E(ANGL)=216.926 | | E(DIHE)=666.069 E(IMPR)=69.154 E(VDW )=843.345 E(ELEC)=-16711.054 | | E(HARM)=247.815 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=13.360 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14312.909 grad(E)=1.930 E(BOND)=338.254 E(ANGL)=216.097 | | E(DIHE)=666.252 E(IMPR)=69.176 E(VDW )=840.827 E(ELEC)=-16700.959 | | E(HARM)=243.351 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=13.255 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14329.343 grad(E)=1.664 E(BOND)=340.604 E(ANGL)=216.889 | | E(DIHE)=665.331 E(IMPR)=69.389 E(VDW )=843.762 E(ELEC)=-16733.338 | | E(HARM)=253.998 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=12.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14330.696 grad(E)=2.142 E(BOND)=345.111 E(ANGL)=218.022 | | E(DIHE)=664.982 E(IMPR)=69.506 E(VDW )=845.029 E(ELEC)=-16745.727 | | E(HARM)=258.232 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=12.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14350.033 grad(E)=1.947 E(BOND)=350.276 E(ANGL)=217.951 | | E(DIHE)=663.537 E(IMPR)=69.969 E(VDW )=846.721 E(ELEC)=-16784.436 | | E(HARM)=272.670 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=11.837 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4883 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4883 atoms have been selected out of 4883 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4883 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28218 17.35564 -12.63483 velocity [A/ps] : 0.00611 -0.01507 -0.01072 ang. mom. [amu A/ps] : 132886.33360 73669.67492 -19891.40004 kin. ener. [Kcal/mol] : 0.11073 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28218 17.35564 -12.63483 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)=-13185.964 E(kin)=1436.739 temperature=98.710 | | Etotal =-14622.703 grad(E)=1.987 E(BOND)=350.276 E(ANGL)=217.951 | | E(DIHE)=663.537 E(IMPR)=69.969 E(VDW )=846.721 E(ELEC)=-16784.436 | | E(HARM)=0.000 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=11.837 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11838.005 E(kin)=1277.842 temperature=87.793 | | Etotal =-13115.847 grad(E)=16.314 E(BOND)=815.035 E(ANGL)=533.061 | | E(DIHE)=658.301 E(IMPR)=84.828 E(VDW )=806.624 E(ELEC)=-16511.345 | | E(HARM)=481.806 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=13.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12343.778 E(kin)=1238.446 temperature=85.086 | | Etotal =-13582.224 grad(E)=13.478 E(BOND)=630.042 E(ANGL)=437.114 | | E(DIHE)=660.942 E(IMPR)=78.131 E(VDW )=860.124 E(ELEC)=-16627.463 | | E(HARM)=363.142 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=13.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=424.839 E(kin)=150.216 temperature=10.320 | | Etotal =346.861 grad(E)=2.370 E(BOND)=82.944 E(ANGL)=69.582 | | E(DIHE)=1.568 E(IMPR)=4.418 E(VDW )=32.661 E(ELEC)=109.979 | | E(HARM)=164.823 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=1.977 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11993.141 E(kin)=1471.635 temperature=101.107 | | Etotal =-13464.776 grad(E)=15.632 E(BOND)=628.768 E(ANGL)=535.723 | | E(DIHE)=658.262 E(IMPR)=88.737 E(VDW )=913.230 E(ELEC)=-16746.639 | | E(HARM)=441.014 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=13.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11882.824 E(kin)=1488.412 temperature=102.260 | | Etotal =-13371.236 grad(E)=14.759 E(BOND)=672.922 E(ANGL)=490.731 | | E(DIHE)=656.374 E(IMPR)=86.573 E(VDW )=875.646 E(ELEC)=-16660.788 | | E(HARM)=491.215 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=13.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.256 E(kin)=108.786 temperature=7.474 | | Etotal =122.601 grad(E)=1.652 E(BOND)=76.870 E(ANGL)=54.445 | | E(DIHE)=1.011 E(IMPR)=3.351 E(VDW )=27.502 E(ELEC)=83.800 | | E(HARM)=30.912 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=1.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12113.301 E(kin)=1363.429 temperature=93.673 | | Etotal =-13476.730 grad(E)=14.118 E(BOND)=651.482 E(ANGL)=463.923 | | E(DIHE)=658.658 E(IMPR)=82.352 E(VDW )=867.885 E(ELEC)=-16644.125 | | E(HARM)=427.178 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=13.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=380.645 E(kin)=181.164 temperature=12.447 | | Etotal =280.714 grad(E)=2.141 E(BOND)=82.789 E(ANGL)=67.982 | | E(DIHE)=2.637 E(IMPR)=5.761 E(VDW )=31.173 E(ELEC)=99.179 | | E(HARM)=134.765 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=1.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11975.680 E(kin)=1524.166 temperature=104.716 | | Etotal =-13499.846 grad(E)=13.597 E(BOND)=630.032 E(ANGL)=467.125 | | E(DIHE)=665.559 E(IMPR)=89.243 E(VDW )=843.609 E(ELEC)=-16655.775 | | E(HARM)=443.648 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=14.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11989.913 E(kin)=1454.521 temperature=99.932 | | Etotal =-13444.434 grad(E)=14.401 E(BOND)=657.573 E(ANGL)=496.863 | | E(DIHE)=662.868 E(IMPR)=88.162 E(VDW )=891.059 E(ELEC)=-16702.377 | | E(HARM)=444.242 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=14.261 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.573 E(kin)=90.156 temperature=6.194 | | Etotal =87.076 grad(E)=1.383 E(BOND)=63.125 E(ANGL)=37.943 | | E(DIHE)=3.448 E(IMPR)=0.519 E(VDW )=28.234 E(ELEC)=34.403 | | E(HARM)=7.512 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=1.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12072.172 E(kin)=1393.793 temperature=95.759 | | Etotal =-13465.965 grad(E)=14.213 E(BOND)=653.512 E(ANGL)=474.903 | | E(DIHE)=660.061 E(IMPR)=84.289 E(VDW )=875.610 E(ELEC)=-16663.543 | | E(HARM)=432.866 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=13.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=316.319 E(kin)=162.584 temperature=11.170 | | Etotal =235.145 grad(E)=1.926 E(BOND)=76.849 E(ANGL)=61.661 | | E(DIHE)=3.541 E(IMPR)=5.451 E(VDW )=32.139 E(ELEC)=87.786 | | E(HARM)=110.414 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=1.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12052.503 E(kin)=1411.794 temperature=96.996 | | Etotal =-13464.297 grad(E)=14.586 E(BOND)=683.077 E(ANGL)=493.037 | | E(DIHE)=664.188 E(IMPR)=81.265 E(VDW )=861.514 E(ELEC)=-16700.050 | | E(HARM)=437.574 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=12.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12032.155 E(kin)=1467.282 temperature=100.808 | | Etotal =-13499.437 grad(E)=14.329 E(BOND)=644.155 E(ANGL)=477.886 | | E(DIHE)=666.717 E(IMPR)=83.972 E(VDW )=851.869 E(ELEC)=-16676.038 | | E(HARM)=436.739 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=12.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.392 E(kin)=64.236 temperature=4.413 | | Etotal =59.809 grad(E)=0.823 E(BOND)=53.616 E(ANGL)=26.204 | | E(DIHE)=1.827 E(IMPR)=4.508 E(VDW )=11.518 E(ELEC)=20.603 | | E(HARM)=7.704 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=0.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12062.168 E(kin)=1412.165 temperature=97.021 | | Etotal =-13474.333 grad(E)=14.242 E(BOND)=651.173 E(ANGL)=475.648 | | E(DIHE)=661.725 E(IMPR)=84.210 E(VDW )=869.675 E(ELEC)=-16666.667 | | E(HARM)=433.834 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=13.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=274.677 E(kin)=147.883 temperature=10.160 | | Etotal =206.335 grad(E)=1.719 E(BOND)=71.864 E(ANGL)=54.999 | | E(DIHE)=4.306 E(IMPR)=5.233 E(VDW )=30.225 E(ELEC)=76.910 | | E(HARM)=95.714 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=1.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28228 17.35370 -12.63483 velocity [A/ps] : -0.02384 -0.00061 -0.01087 ang. mom. [amu A/ps] : -82081.44743 -85318.58769 5411.52863 kin. ener. [Kcal/mol] : 0.20040 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: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4883 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28228 17.35370 -12.63483 velocity [A/ps] : 0.03669 0.01659 0.00877 ang. mom. [amu A/ps] :-133227.54641 198218.12773 183268.66175 kin. ener. [Kcal/mol] : 0.49551 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28228 17.35370 -12.63483 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)=-10974.260 E(kin)=2927.611 temperature=201.139 | | Etotal =-13901.871 grad(E)=14.347 E(BOND)=683.077 E(ANGL)=493.037 | | E(DIHE)=664.188 E(IMPR)=81.265 E(VDW )=861.514 E(ELEC)=-16700.050 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=12.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9056.565 E(kin)=2762.447 temperature=189.791 | | Etotal =-11819.012 grad(E)=23.220 E(BOND)=1208.914 E(ANGL)=889.493 | | E(DIHE)=655.920 E(IMPR)=93.093 E(VDW )=780.566 E(ELEC)=-16360.354 | | E(HARM)=887.657 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=22.157 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9815.813 E(kin)=2598.157 temperature=178.504 | | Etotal =-12413.970 grad(E)=21.174 E(BOND)=1046.713 E(ANGL)=770.547 | | E(DIHE)=659.455 E(IMPR)=88.073 E(VDW )=857.729 E(ELEC)=-16543.761 | | E(HARM)=686.786 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=17.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=625.215 E(kin)=181.987 temperature=12.503 | | Etotal =527.134 grad(E)=1.911 E(BOND)=100.542 E(ANGL)=93.403 | | E(DIHE)=2.558 E(IMPR)=6.440 E(VDW )=60.470 E(ELEC)=124.192 | | E(HARM)=305.610 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=1.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9167.646 E(kin)=2920.025 temperature=200.618 | | Etotal =-12087.671 grad(E)=23.622 E(BOND)=1145.785 E(ANGL)=868.979 | | E(DIHE)=654.426 E(IMPR)=94.746 E(VDW )=960.694 E(ELEC)=-16622.762 | | E(HARM)=788.306 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=17.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9082.580 E(kin)=2935.307 temperature=201.668 | | Etotal =-12017.887 grad(E)=22.708 E(BOND)=1140.883 E(ANGL)=855.529 | | E(DIHE)=654.104 E(IMPR)=95.564 E(VDW )=894.047 E(ELEC)=-16501.397 | | E(HARM)=820.542 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=18.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.499 E(kin)=96.091 temperature=6.602 | | Etotal =106.133 grad(E)=1.075 E(BOND)=63.670 E(ANGL)=59.595 | | E(DIHE)=2.496 E(IMPR)=2.249 E(VDW )=50.837 E(ELEC)=89.674 | | E(HARM)=20.372 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=2.939 | | 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)=-9449.197 E(kin)=2766.732 temperature=190.086 | | Etotal =-12215.929 grad(E)=21.941 E(BOND)=1093.798 E(ANGL)=813.038 | | E(DIHE)=656.779 E(IMPR)=91.818 E(VDW )=875.888 E(ELEC)=-16522.579 | | E(HARM)=753.664 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=17.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=575.043 E(kin)=222.697 temperature=15.300 | | Etotal =428.705 grad(E)=1.730 E(BOND)=96.427 E(ANGL)=89.125 | | E(DIHE)=3.680 E(IMPR)=6.107 E(VDW )=58.739 E(ELEC)=110.368 | | E(HARM)=226.669 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=2.564 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9105.323 E(kin)=2891.832 temperature=198.681 | | Etotal =-11997.156 grad(E)=22.547 E(BOND)=1154.086 E(ANGL)=853.797 | | E(DIHE)=663.807 E(IMPR)=90.998 E(VDW )=826.955 E(ELEC)=-16434.787 | | E(HARM)=827.836 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=17.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9153.956 E(kin)=2898.882 temperature=199.165 | | Etotal =-12052.837 grad(E)=22.520 E(BOND)=1133.119 E(ANGL)=840.696 | | E(DIHE)=657.785 E(IMPR)=90.035 E(VDW )=888.311 E(ELEC)=-16464.545 | | E(HARM)=778.366 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=18.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.204 E(kin)=79.464 temperature=5.460 | | Etotal =83.073 grad(E)=0.901 E(BOND)=57.230 E(ANGL)=46.995 | | E(DIHE)=4.973 E(IMPR)=1.552 E(VDW )=45.944 E(ELEC)=58.978 | | E(HARM)=24.844 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=3.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9350.783 E(kin)=2810.782 temperature=193.112 | | Etotal =-12161.565 grad(E)=22.134 E(BOND)=1106.905 E(ANGL)=822.257 | | E(DIHE)=657.115 E(IMPR)=91.224 E(VDW )=880.029 E(ELEC)=-16503.235 | | E(HARM)=761.898 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=17.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=489.930 E(kin)=197.606 temperature=13.576 | | Etotal =361.575 grad(E)=1.530 E(BOND)=87.374 E(ANGL)=78.751 | | E(DIHE)=4.183 E(IMPR)=5.135 E(VDW )=55.119 E(ELEC)=100.143 | | E(HARM)=185.994 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=2.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9228.252 E(kin)=3012.649 temperature=206.981 | | Etotal =-12240.900 grad(E)=21.331 E(BOND)=1060.373 E(ANGL)=770.825 | | E(DIHE)=675.674 E(IMPR)=85.166 E(VDW )=928.138 E(ELEC)=-16514.050 | | E(HARM)=735.276 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=13.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9164.801 E(kin)=2934.364 temperature=201.603 | | Etotal =-12099.165 grad(E)=22.479 E(BOND)=1123.602 E(ANGL)=835.123 | | E(DIHE)=674.198 E(IMPR)=91.724 E(VDW )=872.185 E(ELEC)=-16493.486 | | E(HARM)=775.573 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=16.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.445 E(kin)=56.609 temperature=3.889 | | Etotal =67.186 grad(E)=0.604 E(BOND)=49.154 E(ANGL)=32.794 | | E(DIHE)=3.781 E(IMPR)=2.730 E(VDW )=32.901 E(ELEC)=44.737 | | E(HARM)=27.468 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=1.885 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9304.287 E(kin)=2841.677 temperature=195.235 | | Etotal =-12145.965 grad(E)=22.220 E(BOND)=1111.079 E(ANGL)=825.474 | | E(DIHE)=661.386 E(IMPR)=91.349 E(VDW )=878.068 E(ELEC)=-16500.797 | | E(HARM)=765.317 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=17.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=432.317 E(kin)=181.524 temperature=12.471 | | Etotal =316.087 grad(E)=1.367 E(BOND)=79.887 E(ANGL)=70.365 | | E(DIHE)=8.451 E(IMPR)=4.657 E(VDW )=50.604 E(ELEC)=89.664 | | E(HARM)=161.769 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=2.700 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28189 17.35847 -12.63685 velocity [A/ps] : -0.01925 -0.00497 0.04188 ang. mom. [amu A/ps] : 10036.30723 -607.60649 146925.51552 kin. ener. [Kcal/mol] : 0.62708 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: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4883 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28189 17.35847 -12.63685 velocity [A/ps] : -0.02221 0.02162 -0.02727 ang. mom. [amu A/ps] : -66542.55098 71957.35780 30137.17822 kin. ener. [Kcal/mol] : 0.49726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28189 17.35847 -12.63685 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)=-8505.082 E(kin)=4471.095 temperature=307.182 | | Etotal =-12976.177 grad(E)=20.941 E(BOND)=1060.373 E(ANGL)=770.825 | | E(DIHE)=675.674 E(IMPR)=85.166 E(VDW )=928.138 E(ELEC)=-16514.050 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=13.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6113.313 E(kin)=4163.056 temperature=286.019 | | Etotal =-10276.369 grad(E)=29.177 E(BOND)=1689.821 E(ANGL)=1255.045 | | E(DIHE)=667.456 E(IMPR)=103.627 E(VDW )=789.884 E(ELEC)=-16060.266 | | E(HARM)=1245.136 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=27.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7115.290 E(kin)=3972.183 temperature=272.905 | | Etotal =-11087.472 grad(E)=26.924 E(BOND)=1489.268 E(ANGL)=1088.317 | | E(DIHE)=677.763 E(IMPR)=96.097 E(VDW )=930.262 E(ELEC)=-16358.424 | | E(HARM)=958.343 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=790.991 E(kin)=207.060 temperature=14.226 | | Etotal =694.070 grad(E)=1.781 E(BOND)=120.584 E(ANGL)=108.133 | | E(DIHE)=3.954 E(IMPR)=5.035 E(VDW )=94.833 E(ELEC)=183.142 | | E(HARM)=416.670 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=4.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6133.442 E(kin)=4398.779 temperature=302.214 | | Etotal =-10532.222 grad(E)=29.290 E(BOND)=1625.908 E(ANGL)=1262.266 | | E(DIHE)=657.371 E(IMPR)=101.395 E(VDW )=1000.136 E(ELEC)=-16347.300 | | E(HARM)=1134.161 E(CDIH)=10.020 E(NCS )=0.000 E(NOE )=23.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6075.553 E(kin)=4377.435 temperature=300.748 | | Etotal =-10452.988 grad(E)=28.670 E(BOND)=1622.690 E(ANGL)=1220.319 | | E(DIHE)=664.586 E(IMPR)=105.349 E(VDW )=887.711 E(ELEC)=-16149.215 | | E(HARM)=1164.185 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=24.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.918 E(kin)=95.488 temperature=6.560 | | Etotal =98.890 grad(E)=0.881 E(BOND)=73.088 E(ANGL)=60.513 | | E(DIHE)=3.313 E(IMPR)=4.127 E(VDW )=68.805 E(ELEC)=102.180 | | E(HARM)=21.316 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=2.330 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6595.421 E(kin)=4174.809 temperature=286.826 | | Etotal =-10770.230 grad(E)=27.797 E(BOND)=1555.979 E(ANGL)=1154.318 | | E(DIHE)=671.175 E(IMPR)=100.723 E(VDW )=908.987 E(ELEC)=-16253.820 | | E(HARM)=1061.264 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=24.552 | | 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 100 steps ----------------------- | E(kin)+E(total)=763.765 E(kin)=258.947 temperature=17.791 | | Etotal =588.557 grad(E)=1.654 E(BOND)=119.965 E(ANGL)=109.697 | | E(DIHE)=7.531 E(IMPR)=6.527 E(VDW )=85.536 E(ELEC)=181.474 | | E(HARM)=312.453 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=3.544 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6252.490 E(kin)=4357.795 temperature=299.398 | | Etotal =-10610.285 grad(E)=28.070 E(BOND)=1559.083 E(ANGL)=1183.315 | | E(DIHE)=667.419 E(IMPR)=100.127 E(VDW )=908.635 E(ELEC)=-16221.920 | | E(HARM)=1160.960 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=26.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6221.963 E(kin)=4383.484 temperature=301.163 | | Etotal =-10605.447 grad(E)=28.409 E(BOND)=1601.869 E(ANGL)=1203.366 | | E(DIHE)=657.923 E(IMPR)=95.909 E(VDW )=944.145 E(ELEC)=-16249.014 | | E(HARM)=1111.977 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=22.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.500 E(kin)=77.719 temperature=5.340 | | Etotal =78.637 grad(E)=0.694 E(BOND)=71.514 E(ANGL)=45.561 | | E(DIHE)=5.150 E(IMPR)=2.693 E(VDW )=33.218 E(ELEC)=48.693 | | E(HARM)=22.377 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=5.144 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6470.935 E(kin)=4244.368 temperature=291.605 | | Etotal =-10715.303 grad(E)=28.001 E(BOND)=1571.275 E(ANGL)=1170.667 | | E(DIHE)=666.757 E(IMPR)=99.118 E(VDW )=920.706 E(ELEC)=-16252.218 | | E(HARM)=1078.168 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=23.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=648.366 E(kin)=237.471 temperature=16.315 | | Etotal =488.905 grad(E)=1.438 E(BOND)=108.477 E(ANGL)=96.171 | | E(DIHE)=9.256 E(IMPR)=5.997 E(VDW )=74.297 E(ELEC)=150.834 | | E(HARM)=256.560 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=4.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6219.997 E(kin)=4488.839 temperature=308.401 | | Etotal =-10708.836 grad(E)=27.705 E(BOND)=1523.443 E(ANGL)=1152.101 | | E(DIHE)=687.742 E(IMPR)=97.995 E(VDW )=935.798 E(ELEC)=-16148.865 | | E(HARM)=1016.154 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=18.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6199.452 E(kin)=4364.871 temperature=299.884 | | Etotal =-10564.322 grad(E)=28.412 E(BOND)=1596.829 E(ANGL)=1199.077 | | E(DIHE)=676.144 E(IMPR)=99.798 E(VDW )=915.366 E(ELEC)=-16177.996 | | E(HARM)=1097.481 E(CDIH)=7.326 E(NCS )=0.000 E(NOE )=21.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.192 E(kin)=63.749 temperature=4.380 | | Etotal =66.214 grad(E)=0.479 E(BOND)=71.264 E(ANGL)=30.207 | | E(DIHE)=5.448 E(IMPR)=2.165 E(VDW )=25.420 E(ELEC)=46.647 | | E(HARM)=46.208 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=2.231 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6403.064 E(kin)=4274.493 temperature=293.675 | | Etotal =-10677.558 grad(E)=28.104 E(BOND)=1577.664 E(ANGL)=1177.770 | | E(DIHE)=669.104 E(IMPR)=99.288 E(VDW )=919.371 E(ELEC)=-16233.662 | | E(HARM)=1082.997 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=23.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=573.874 E(kin)=214.553 temperature=14.741 | | Etotal =429.699 grad(E)=1.281 E(BOND)=101.081 E(ANGL)=85.534 | | E(DIHE)=9.391 E(IMPR)=5.313 E(VDW )=65.627 E(ELEC)=136.528 | | E(HARM)=223.542 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=3.985 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28303 17.35333 -12.63604 velocity [A/ps] : -0.01482 0.02511 -0.00243 ang. mom. [amu A/ps] : 71285.25914 9448.39707-118138.60699 kin. ener. [Kcal/mol] : 0.24979 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: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4883 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28303 17.35333 -12.63604 velocity [A/ps] : 0.05031 -0.01236 0.03534 ang. mom. [amu A/ps] : 248156.49924 354444.07609 131535.07679 kin. ener. [Kcal/mol] : 1.14754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28303 17.35333 -12.63604 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)=-6035.347 E(kin)=5689.644 temperature=390.902 | | Etotal =-11724.990 grad(E)=27.226 E(BOND)=1523.443 E(ANGL)=1152.101 | | E(DIHE)=687.742 E(IMPR)=97.995 E(VDW )=935.798 E(ELEC)=-16148.865 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=18.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3153.400 E(kin)=5686.125 temperature=390.660 | | Etotal =-8839.525 grad(E)=33.279 E(BOND)=2188.236 E(ANGL)=1550.372 | | E(DIHE)=673.257 E(IMPR)=118.803 E(VDW )=814.614 E(ELEC)=-15823.029 | | E(HARM)=1598.861 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=30.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4327.814 E(kin)=5350.154 temperature=367.577 | | Etotal =-9677.969 grad(E)=31.686 E(BOND)=1941.782 E(ANGL)=1436.011 | | E(DIHE)=675.957 E(IMPR)=107.315 E(VDW )=925.439 E(ELEC)=-16007.148 | | E(HARM)=1211.614 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=24.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=965.114 E(kin)=245.108 temperature=16.840 | | Etotal =832.365 grad(E)=1.597 E(BOND)=154.219 E(ANGL)=108.414 | | E(DIHE)=4.015 E(IMPR)=6.213 E(VDW )=76.103 E(ELEC)=141.032 | | E(HARM)=533.175 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=3.592 | | 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 471019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3109.244 E(kin)=5851.630 temperature=402.031 | | Etotal =-8960.874 grad(E)=34.007 E(BOND)=2152.529 E(ANGL)=1604.085 | | E(DIHE)=673.119 E(IMPR)=106.414 E(VDW )=941.908 E(ELEC)=-15964.387 | | E(HARM)=1497.869 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=18.899 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3116.743 E(kin)=5820.604 temperature=399.899 | | Etotal =-8937.347 grad(E)=33.512 E(BOND)=2132.530 E(ANGL)=1572.534 | | E(DIHE)=672.116 E(IMPR)=116.640 E(VDW )=858.905 E(ELEC)=-15800.103 | | E(HARM)=1478.551 E(CDIH)=8.053 E(NCS )=0.000 E(NOE )=23.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.948 E(kin)=75.196 temperature=5.166 | | Etotal =74.213 grad(E)=0.547 E(BOND)=73.496 E(ANGL)=48.060 | | E(DIHE)=2.463 E(IMPR)=3.635 E(VDW )=36.731 E(ELEC)=71.076 | | E(HARM)=43.316 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=4.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3722.279 E(kin)=5585.379 temperature=383.738 | | Etotal =-9307.658 grad(E)=32.599 E(BOND)=2037.156 E(ANGL)=1504.272 | | E(DIHE)=674.037 E(IMPR)=111.977 E(VDW )=892.172 E(ELEC)=-15903.626 | | E(HARM)=1345.083 E(CDIH)=7.264 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 100 steps ----------------------- | E(kin)+E(total)=912.455 E(kin)=296.979 temperature=20.404 | | Etotal =697.352 grad(E)=1.503 E(BOND)=153.912 E(ANGL)=108.126 | | E(DIHE)=3.845 E(IMPR)=6.903 E(VDW )=68.389 E(ELEC)=152.275 | | E(HARM)=401.111 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3228.116 E(kin)=5722.145 temperature=393.135 | | Etotal =-8950.262 grad(E)=33.675 E(BOND)=2079.390 E(ANGL)=1589.745 | | E(DIHE)=682.844 E(IMPR)=101.503 E(VDW )=858.777 E(ELEC)=-15728.100 | | E(HARM)=1430.185 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=30.860 | | 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)=-3209.651 E(kin)=5837.332 temperature=401.048 | | Etotal =-9046.983 grad(E)=33.354 E(BOND)=2106.603 E(ANGL)=1535.071 | | E(DIHE)=682.038 E(IMPR)=104.391 E(VDW )=907.872 E(ELEC)=-15844.662 | | E(HARM)=1425.094 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=28.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.132 E(kin)=84.059 temperature=5.775 | | Etotal =84.528 grad(E)=0.677 E(BOND)=69.756 E(ANGL)=64.864 | | E(DIHE)=2.831 E(IMPR)=3.034 E(VDW )=31.787 E(ELEC)=63.875 | | E(HARM)=24.999 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3551.403 E(kin)=5669.363 temperature=389.508 | | Etotal =-9220.766 grad(E)=32.851 E(BOND)=2060.305 E(ANGL)=1514.538 | | E(DIHE)=676.704 E(IMPR)=109.449 E(VDW )=897.405 E(ELEC)=-15883.971 | | E(HARM)=1371.753 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=25.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=783.624 E(kin)=274.335 temperature=18.848 | | Etotal =584.535 grad(E)=1.336 E(BOND)=135.964 E(ANGL)=96.992 | | E(DIHE)=5.173 E(IMPR)=6.901 E(VDW )=59.242 E(ELEC)=132.632 | | E(HARM)=329.986 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=4.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3232.840 E(kin)=5994.905 temperature=411.874 | | Etotal =-9227.745 grad(E)=31.953 E(BOND)=2030.984 E(ANGL)=1468.116 | | E(DIHE)=686.667 E(IMPR)=109.230 E(VDW )=921.316 E(ELEC)=-15838.764 | | E(HARM)=1348.238 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=37.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3195.506 E(kin)=5828.567 temperature=400.446 | | Etotal =-9024.073 grad(E)=33.357 E(BOND)=2101.028 E(ANGL)=1544.361 | | E(DIHE)=686.928 E(IMPR)=108.213 E(VDW )=886.305 E(ELEC)=-15806.586 | | E(HARM)=1419.826 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=28.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.073 E(kin)=80.120 temperature=5.505 | | Etotal =84.084 grad(E)=0.745 E(BOND)=60.333 E(ANGL)=54.658 | | E(DIHE)=2.044 E(IMPR)=3.235 E(VDW )=26.988 E(ELEC)=47.092 | | E(HARM)=34.904 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=3.345 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3462.429 E(kin)=5709.164 temperature=392.243 | | Etotal =-9171.593 grad(E)=32.977 E(BOND)=2070.485 E(ANGL)=1521.994 | | E(DIHE)=679.260 E(IMPR)=109.140 E(VDW )=894.630 E(ELEC)=-15864.625 | | E(HARM)=1383.771 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=26.078 | | E(COUP)=0.000 E(CARB)=0.000 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)=695.996 E(kin)=250.603 temperature=17.217 | | Etotal =515.056 grad(E)=1.235 E(BOND)=122.824 E(ANGL)=89.270 | | E(DIHE)=6.380 E(IMPR)=6.215 E(VDW )=53.268 E(ELEC)=121.945 | | E(HARM)=287.065 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=4.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28514 17.36095 -12.63516 velocity [A/ps] : 0.01511 0.04803 -0.04566 ang. mom. [amu A/ps] :-129152.85257 6994.18160 39408.43315 kin. ener. [Kcal/mol] : 1.34792 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: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4883 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28514 17.36095 -12.63516 velocity [A/ps] : -0.01744 -0.00796 0.00678 ang. mom. [amu A/ps] : 95491.17478 178612.94963 -80494.12402 kin. ener. [Kcal/mol] : 0.12061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28514 17.36095 -12.63516 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)=-3232.616 E(kin)=7343.367 temperature=504.519 | | Etotal =-10575.983 grad(E)=31.436 E(BOND)=2030.984 E(ANGL)=1468.116 | | E(DIHE)=686.667 E(IMPR)=109.230 E(VDW )=921.316 E(ELEC)=-15838.764 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=37.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-148.523 E(kin)=7084.497 temperature=486.734 | | Etotal =-7233.020 grad(E)=37.844 E(BOND)=2714.890 E(ANGL)=1930.716 | | E(DIHE)=684.385 E(IMPR)=122.522 E(VDW )=734.294 E(ELEC)=-15432.088 | | E(HARM)=1964.953 E(CDIH)=15.258 E(NCS )=0.000 E(NOE )=32.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1482.373 E(kin)=6768.072 temperature=464.994 | | Etotal =-8250.446 grad(E)=36.030 E(BOND)=2453.160 E(ANGL)=1791.956 | | E(DIHE)=684.062 E(IMPR)=111.212 E(VDW )=852.623 E(ELEC)=-15648.278 | | E(HARM)=1461.971 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=29.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1041.571 E(kin)=249.355 temperature=17.132 | | Etotal =936.104 grad(E)=1.512 E(BOND)=172.921 E(ANGL)=110.267 | | E(DIHE)=2.968 E(IMPR)=8.222 E(VDW )=101.781 E(ELEC)=136.241 | | E(HARM)=661.353 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=4.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-207.125 E(kin)=7240.552 temperature=497.455 | | Etotal =-7447.677 grad(E)=38.581 E(BOND)=2665.554 E(ANGL)=1977.868 | | E(DIHE)=682.364 E(IMPR)=119.732 E(VDW )=909.885 E(ELEC)=-15561.788 | | E(HARM)=1720.546 E(CDIH)=9.000 E(NCS )=0.000 E(NOE )=29.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-146.371 E(kin)=7294.847 temperature=501.186 | | Etotal =-7441.218 grad(E)=37.713 E(BOND)=2660.177 E(ANGL)=1931.194 | | E(DIHE)=687.229 E(IMPR)=120.422 E(VDW )=856.728 E(ELEC)=-15516.260 | | E(HARM)=1778.205 E(CDIH)=11.286 E(NCS )=0.000 E(NOE )=29.803 | | 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)=40.654 E(kin)=109.138 temperature=7.498 | | Etotal =117.645 grad(E)=0.874 E(BOND)=72.187 E(ANGL)=70.370 | | E(DIHE)=3.945 E(IMPR)=2.478 E(VDW )=62.827 E(ELEC)=43.774 | | E(HARM)=66.941 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-814.372 E(kin)=7031.460 temperature=483.090 | | Etotal =-7845.832 grad(E)=36.871 E(BOND)=2556.668 E(ANGL)=1861.575 | | E(DIHE)=685.646 E(IMPR)=115.817 E(VDW )=854.675 E(ELEC)=-15582.269 | | E(HARM)=1620.088 E(CDIH)=12.190 E(NCS )=0.000 E(NOE )=29.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=994.730 E(kin)=326.217 temperature=22.412 | | Etotal =780.242 grad(E)=1.494 E(BOND)=168.138 E(ANGL)=115.768 | | E(DIHE)=3.833 E(IMPR)=7.621 E(VDW )=84.602 E(ELEC)=120.814 | | E(HARM)=495.919 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=5.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-281.742 E(kin)=7269.296 temperature=499.430 | | Etotal =-7551.038 grad(E)=37.464 E(BOND)=2625.374 E(ANGL)=1876.264 | | E(DIHE)=673.924 E(IMPR)=116.218 E(VDW )=907.693 E(ELEC)=-15499.998 | | E(HARM)=1702.303 E(CDIH)=12.897 E(NCS )=0.000 E(NOE )=34.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-249.420 E(kin)=7287.315 temperature=500.668 | | Etotal =-7536.735 grad(E)=37.546 E(BOND)=2633.567 E(ANGL)=1892.312 | | E(DIHE)=674.247 E(IMPR)=117.330 E(VDW )=935.022 E(ELEC)=-15546.848 | | E(HARM)=1716.077 E(CDIH)=10.696 E(NCS )=0.000 E(NOE )=30.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.255 E(kin)=88.483 temperature=6.079 | | Etotal =90.053 grad(E)=0.694 E(BOND)=58.956 E(ANGL)=66.485 | | E(DIHE)=3.645 E(IMPR)=4.056 E(VDW )=18.047 E(ELEC)=32.310 | | E(HARM)=12.270 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=2.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-626.055 E(kin)=7116.745 temperature=488.949 | | Etotal =-7742.800 grad(E)=37.096 E(BOND)=2582.301 E(ANGL)=1871.821 | | E(DIHE)=681.846 E(IMPR)=116.321 E(VDW )=881.458 E(ELEC)=-15570.462 | | E(HARM)=1652.085 E(CDIH)=11.692 E(NCS )=0.000 E(NOE )=30.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=854.877 E(kin)=296.819 temperature=20.393 | | Etotal =655.581 grad(E)=1.323 E(BOND)=146.012 E(ANGL)=103.044 | | E(DIHE)=6.565 E(IMPR)=6.687 E(VDW )=79.466 E(ELEC)=101.772 | | E(HARM)=407.498 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=4.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-312.994 E(kin)=7445.640 temperature=511.546 | | Etotal =-7758.634 grad(E)=36.085 E(BOND)=2501.698 E(ANGL)=1807.203 | | E(DIHE)=689.113 E(IMPR)=116.988 E(VDW )=896.940 E(ELEC)=-15445.991 | | E(HARM)=1638.025 E(CDIH)=14.627 E(NCS )=0.000 E(NOE )=22.765 | | 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)=-285.661 E(kin)=7286.756 temperature=500.630 | | Etotal =-7572.417 grad(E)=37.422 E(BOND)=2615.090 E(ANGL)=1883.744 | | E(DIHE)=678.186 E(IMPR)=117.701 E(VDW )=804.028 E(ELEC)=-15409.417 | | E(HARM)=1692.174 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=33.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.011 E(kin)=98.303 temperature=6.754 | | Etotal =101.215 grad(E)=0.837 E(BOND)=58.611 E(ANGL)=74.718 | | E(DIHE)=5.315 E(IMPR)=3.028 E(VDW )=55.998 E(ELEC)=52.189 | | E(HARM)=26.378 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=5.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-540.956 E(kin)=7159.248 temperature=491.869 | | Etotal =-7700.204 grad(E)=37.178 E(BOND)=2590.498 E(ANGL)=1874.802 | | E(DIHE)=680.931 E(IMPR)=116.666 E(VDW )=862.100 E(ELEC)=-15530.201 | | E(HARM)=1662.107 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=31.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=754.963 E(kin)=271.867 temperature=18.678 | | Etotal =574.756 grad(E)=1.228 E(BOND)=130.576 E(ANGL)=96.881 | | E(DIHE)=6.473 E(IMPR)=6.015 E(VDW )=81.512 E(ELEC)=115.377 | | E(HARM)=353.576 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.05429 -0.00812 -0.04219 ang. mom. [amu A/ps] :-136124.88333 229799.83195 270603.51332 kin. ener. [Kcal/mol] : 1.39866 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: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4883 SELRPN: 0 atoms have been selected out of 4883 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.07479 -0.00519 0.02959 ang. mom. [amu A/ps] : 148294.45917 153625.96317 70593.73623 kin. ener. [Kcal/mol] : 1.89535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 12292 exclusions, 4145 interactions(1-4) and 8147 GB exclusions NBONDS: found 470754 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)=-804.168 E(kin)=7214.264 temperature=495.649 | | Etotal =-8018.432 grad(E)=35.635 E(BOND)=2501.698 E(ANGL)=1807.203 | | E(DIHE)=2067.339 E(IMPR)=116.988 E(VDW )=896.940 E(ELEC)=-15445.991 | | E(HARM)=0.000 E(CDIH)=14.627 E(NCS )=0.000 E(NOE )=22.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-640.716 E(kin)=7370.809 temperature=506.404 | | Etotal =-8011.525 grad(E)=36.092 E(BOND)=2402.981 E(ANGL)=2039.992 | | E(DIHE)=1707.679 E(IMPR)=133.199 E(VDW )=658.517 E(ELEC)=-15012.739 | | E(HARM)=0.000 E(CDIH)=13.667 E(NCS )=0.000 E(NOE )=45.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-627.369 E(kin)=7261.765 temperature=498.913 | | Etotal =-7889.134 grad(E)=36.412 E(BOND)=2492.494 E(ANGL)=1973.533 | | E(DIHE)=1851.954 E(IMPR)=124.232 E(VDW )=827.627 E(ELEC)=-15211.378 | | E(HARM)=0.000 E(CDIH)=13.912 E(NCS )=0.000 E(NOE )=38.494 | | 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)=84.562 E(kin)=102.007 temperature=7.008 | | Etotal =115.371 grad(E)=0.568 E(BOND)=77.899 E(ANGL)=75.835 | | E(DIHE)=101.214 E(IMPR)=5.025 E(VDW )=135.084 E(ELEC)=196.390 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=8.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-911.613 E(kin)=7154.224 temperature=491.524 | | Etotal =-8065.836 grad(E)=36.843 E(BOND)=2449.540 E(ANGL)=2120.077 | | E(DIHE)=1630.496 E(IMPR)=148.926 E(VDW )=496.535 E(ELEC)=-14964.735 | | E(HARM)=0.000 E(CDIH)=10.084 E(NCS )=0.000 E(NOE )=43.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-843.885 E(kin)=7308.693 temperature=502.137 | | Etotal =-8152.578 grad(E)=36.143 E(BOND)=2438.990 E(ANGL)=2030.428 | | E(DIHE)=1657.816 E(IMPR)=135.779 E(VDW )=519.951 E(ELEC)=-14992.456 | | E(HARM)=0.000 E(CDIH)=14.714 E(NCS )=0.000 E(NOE )=42.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.038 E(kin)=91.855 temperature=6.311 | | Etotal =105.301 grad(E)=0.577 E(BOND)=69.642 E(ANGL)=50.763 | | E(DIHE)=18.632 E(IMPR)=6.873 E(VDW )=62.238 E(ELEC)=37.822 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=5.513 | | 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)=-735.627 E(kin)=7285.229 temperature=500.525 | | Etotal =-8020.856 grad(E)=36.278 E(BOND)=2465.742 E(ANGL)=2001.981 | | E(DIHE)=1754.885 E(IMPR)=130.005 E(VDW )=673.789 E(ELEC)=-15101.917 | | E(HARM)=0.000 E(CDIH)=14.313 E(NCS )=0.000 E(NOE )=40.347 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.099 E(kin)=99.860 temperature=6.861 | | Etotal =171.901 grad(E)=0.588 E(BOND)=78.580 E(ANGL)=70.521 | | E(DIHE)=121.318 E(IMPR)=8.341 E(VDW )=186.351 E(ELEC)=178.834 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=7.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1274.000 E(kin)=7391.836 temperature=507.849 | | Etotal =-8665.836 grad(E)=35.456 E(BOND)=2254.760 E(ANGL)=2067.700 | | E(DIHE)=1582.154 E(IMPR)=153.567 E(VDW )=708.929 E(ELEC)=-15495.618 | | E(HARM)=0.000 E(CDIH)=18.857 E(NCS )=0.000 E(NOE )=43.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1089.837 E(kin)=7326.817 temperature=503.382 | | Etotal =-8416.654 grad(E)=35.847 E(BOND)=2405.854 E(ANGL)=2026.851 | | E(DIHE)=1618.818 E(IMPR)=152.790 E(VDW )=585.299 E(ELEC)=-15260.403 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=40.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.201 E(kin)=77.462 temperature=5.322 | | Etotal =148.069 grad(E)=0.490 E(BOND)=71.807 E(ANGL)=41.713 | | E(DIHE)=13.737 E(IMPR)=5.215 E(VDW )=56.422 E(ELEC)=154.554 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=6.523 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-853.697 E(kin)=7299.092 temperature=501.477 | | Etotal =-8152.789 grad(E)=36.134 E(BOND)=2445.779 E(ANGL)=2010.271 | | E(DIHE)=1709.529 E(IMPR)=137.600 E(VDW )=644.292 E(ELEC)=-15154.746 | | E(HARM)=0.000 E(CDIH)=14.177 E(NCS )=0.000 E(NOE )=40.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.078 E(kin)=95.039 temperature=6.530 | | Etotal =248.638 grad(E)=0.593 E(BOND)=81.439 E(ANGL)=63.505 | | E(DIHE)=118.276 E(IMPR)=13.070 E(VDW )=161.098 E(ELEC)=186.722 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=7.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1421.664 E(kin)=7244.289 temperature=497.712 | | Etotal =-8665.953 grad(E)=35.501 E(BOND)=2363.877 E(ANGL)=2064.030 | | E(DIHE)=1579.059 E(IMPR)=169.145 E(VDW )=704.802 E(ELEC)=-15606.381 | | E(HARM)=0.000 E(CDIH)=6.374 E(NCS )=0.000 E(NOE )=53.141 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1401.264 E(kin)=7292.649 temperature=501.035 | | Etotal =-8693.913 grad(E)=35.505 E(BOND)=2374.280 E(ANGL)=2026.512 | | E(DIHE)=1568.411 E(IMPR)=158.933 E(VDW )=677.626 E(ELEC)=-15559.647 | | E(HARM)=0.000 E(CDIH)=14.452 E(NCS )=0.000 E(NOE )=45.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.751 E(kin)=59.606 temperature=4.095 | | Etotal =79.270 grad(E)=0.203 E(BOND)=67.401 E(ANGL)=33.116 | | E(DIHE)=4.974 E(IMPR)=4.347 E(VDW )=39.673 E(ELEC)=33.904 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-990.589 E(kin)=7297.481 temperature=501.367 | | Etotal =-8288.070 grad(E)=35.977 E(BOND)=2427.904 E(ANGL)=2014.331 | | E(DIHE)=1674.250 E(IMPR)=142.933 E(VDW )=652.626 E(ELEC)=-15255.971 | | E(HARM)=0.000 E(CDIH)=14.246 E(NCS )=0.000 E(NOE )=41.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.527 E(kin)=87.580 temperature=6.017 | | Etotal =320.686 grad(E)=0.590 E(BOND)=84.074 E(ANGL)=57.865 | | E(DIHE)=119.298 E(IMPR)=14.770 E(VDW )=141.655 E(ELEC)=239.115 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=7.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1533.522 E(kin)=7308.890 temperature=502.150 | | Etotal =-8842.412 grad(E)=35.424 E(BOND)=2330.143 E(ANGL)=2026.708 | | E(DIHE)=1554.108 E(IMPR)=167.135 E(VDW )=595.079 E(ELEC)=-15590.459 | | E(HARM)=0.000 E(CDIH)=17.176 E(NCS )=0.000 E(NOE )=57.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1457.875 E(kin)=7293.399 temperature=501.086 | | Etotal =-8751.274 grad(E)=35.485 E(BOND)=2358.516 E(ANGL)=2065.141 | | E(DIHE)=1559.178 E(IMPR)=168.726 E(VDW )=633.577 E(ELEC)=-15595.388 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=45.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.609 E(kin)=47.677 temperature=3.276 | | Etotal =63.080 grad(E)=0.280 E(BOND)=47.211 E(ANGL)=28.571 | | E(DIHE)=11.306 E(IMPR)=7.111 E(VDW )=43.111 E(ELEC)=39.822 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=6.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1084.046 E(kin)=7296.665 temperature=501.310 | | Etotal =-8380.711 grad(E)=35.879 E(BOND)=2414.027 E(ANGL)=2024.493 | | E(DIHE)=1651.235 E(IMPR)=148.092 E(VDW )=648.816 E(ELEC)=-15323.854 | | E(HARM)=0.000 E(CDIH)=14.005 E(NCS )=0.000 E(NOE )=42.476 | | E(COUP)=0.000 E(CARB)=0.000 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)=329.990 E(kin)=81.201 temperature=5.579 | | Etotal =342.632 grad(E)=0.577 E(BOND)=82.891 E(ANGL)=57.053 | | E(DIHE)=116.318 E(IMPR)=17.061 E(VDW )=128.385 E(ELEC)=253.950 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1784.408 E(kin)=7249.432 temperature=498.065 | | Etotal =-9033.840 grad(E)=35.283 E(BOND)=2385.532 E(ANGL)=2007.822 | | E(DIHE)=1532.823 E(IMPR)=162.238 E(VDW )=651.083 E(ELEC)=-15831.671 | | E(HARM)=0.000 E(CDIH)=15.433 E(NCS )=0.000 E(NOE )=42.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1627.976 E(kin)=7307.209 temperature=502.035 | | Etotal =-8935.185 grad(E)=35.302 E(BOND)=2339.802 E(ANGL)=2040.966 | | E(DIHE)=1561.428 E(IMPR)=167.244 E(VDW )=683.373 E(ELEC)=-15792.765 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=49.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.040 E(kin)=43.050 temperature=2.958 | | Etotal =102.073 grad(E)=0.264 E(BOND)=52.399 E(ANGL)=31.392 | | E(DIHE)=11.614 E(IMPR)=5.741 E(VDW )=29.435 E(ELEC)=83.466 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=8.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1174.701 E(kin)=7298.422 temperature=501.431 | | Etotal =-8473.123 grad(E)=35.782 E(BOND)=2401.656 E(ANGL)=2027.239 | | E(DIHE)=1636.268 E(IMPR)=151.284 E(VDW )=654.576 E(ELEC)=-15402.006 | | E(HARM)=0.000 E(CDIH)=14.246 E(NCS )=0.000 E(NOE )=43.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=364.672 E(kin)=76.282 temperature=5.241 | | Etotal =377.183 grad(E)=0.579 E(BOND)=83.358 E(ANGL)=53.985 | | E(DIHE)=111.434 E(IMPR)=17.292 E(VDW )=118.515 E(ELEC)=292.304 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=7.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1850.071 E(kin)=7303.064 temperature=501.750 | | Etotal =-9153.135 grad(E)=34.812 E(BOND)=2313.239 E(ANGL)=1986.839 | | E(DIHE)=1544.190 E(IMPR)=170.639 E(VDW )=587.570 E(ELEC)=-15827.464 | | E(HARM)=0.000 E(CDIH)=19.012 E(NCS )=0.000 E(NOE )=52.840 | | 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)=-1819.079 E(kin)=7285.712 temperature=500.558 | | Etotal =-9104.792 grad(E)=35.111 E(BOND)=2318.845 E(ANGL)=2025.403 | | E(DIHE)=1555.756 E(IMPR)=167.709 E(VDW )=626.908 E(ELEC)=-15856.767 | | E(HARM)=0.000 E(CDIH)=14.030 E(NCS )=0.000 E(NOE )=43.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.164 E(kin)=45.157 temperature=3.102 | | Etotal =47.210 grad(E)=0.243 E(BOND)=47.500 E(ANGL)=34.103 | | E(DIHE)=10.536 E(IMPR)=3.289 E(VDW )=26.785 E(ELEC)=32.728 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=6.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1266.755 E(kin)=7296.606 temperature=501.306 | | Etotal =-8563.362 grad(E)=35.686 E(BOND)=2389.826 E(ANGL)=2026.976 | | E(DIHE)=1624.766 E(IMPR)=153.630 E(VDW )=650.623 E(ELEC)=-15466.972 | | E(HARM)=0.000 E(CDIH)=14.215 E(NCS )=0.000 E(NOE )=43.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=406.088 E(kin)=72.793 temperature=5.001 | | Etotal =413.666 grad(E)=0.593 E(BOND)=84.368 E(ANGL)=51.620 | | E(DIHE)=107.020 E(IMPR)=17.055 E(VDW )=110.614 E(ELEC)=314.185 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=7.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 514139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1904.118 E(kin)=7327.754 temperature=503.446 | | Etotal =-9231.872 grad(E)=34.976 E(BOND)=2327.740 E(ANGL)=1970.412 | | E(DIHE)=1542.792 E(IMPR)=184.756 E(VDW )=679.613 E(ELEC)=-15989.333 | | E(HARM)=0.000 E(CDIH)=16.504 E(NCS )=0.000 E(NOE )=35.646 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.579 E(kin)=7285.209 temperature=500.523 | | Etotal =-9155.788 grad(E)=34.989 E(BOND)=2304.730 E(ANGL)=2022.837 | | E(DIHE)=1537.638 E(IMPR)=173.113 E(VDW )=643.508 E(ELEC)=-15903.550 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=49.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.778 E(kin)=36.607 temperature=2.515 | | Etotal =42.459 grad(E)=0.264 E(BOND)=46.059 E(ANGL)=33.597 | | E(DIHE)=4.469 E(IMPR)=8.326 E(VDW )=27.248 E(ELEC)=53.599 | | E(HARM)=0.000 E(CDIH)=5.040 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1342.233 E(kin)=7295.182 temperature=501.209 | | Etotal =-8637.415 grad(E)=35.599 E(BOND)=2379.189 E(ANGL)=2026.459 | | E(DIHE)=1613.875 E(IMPR)=156.066 E(VDW )=649.734 E(ELEC)=-15521.544 | | E(HARM)=0.000 E(CDIH)=14.473 E(NCS )=0.000 E(NOE )=44.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=429.210 E(kin)=69.413 temperature=4.769 | | Etotal =433.984 grad(E)=0.608 E(BOND)=85.354 E(ANGL)=49.745 | | E(DIHE)=104.184 E(IMPR)=17.456 E(VDW )=103.944 E(ELEC)=327.993 | | E(HARM)=0.000 E(CDIH)=4.481 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 521686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2049.806 E(kin)=7307.230 temperature=502.036 | | Etotal =-9357.036 grad(E)=34.401 E(BOND)=2287.752 E(ANGL)=2031.090 | | E(DIHE)=1515.927 E(IMPR)=178.548 E(VDW )=621.544 E(ELEC)=-16050.952 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=42.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1956.402 E(kin)=7294.004 temperature=501.128 | | Etotal =-9250.406 grad(E)=34.878 E(BOND)=2296.745 E(ANGL)=2030.796 | | E(DIHE)=1544.580 E(IMPR)=181.979 E(VDW )=636.155 E(ELEC)=-15996.569 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=42.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.776 E(kin)=48.227 temperature=3.313 | | Etotal =62.149 grad(E)=0.279 E(BOND)=37.595 E(ANGL)=46.760 | | E(DIHE)=11.182 E(IMPR)=4.358 E(VDW )=21.006 E(ELEC)=44.558 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=4.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1410.474 E(kin)=7295.051 temperature=501.200 | | Etotal =-8705.525 grad(E)=35.519 E(BOND)=2370.028 E(ANGL)=2026.941 | | E(DIHE)=1606.175 E(IMPR)=158.945 E(VDW )=648.225 E(ELEC)=-15574.325 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=44.112 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=448.488 E(kin)=67.390 temperature=4.630 | | Etotal =452.721 grad(E)=0.623 E(BOND)=85.465 E(ANGL)=49.441 | | E(DIHE)=100.680 E(IMPR)=18.419 E(VDW )=98.342 E(ELEC)=343.704 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2087.417 E(kin)=7258.552 temperature=498.692 | | Etotal =-9345.969 grad(E)=34.810 E(BOND)=2341.451 E(ANGL)=1996.241 | | E(DIHE)=1511.425 E(IMPR)=187.311 E(VDW )=499.524 E(ELEC)=-15932.063 | | E(HARM)=0.000 E(CDIH)=12.329 E(NCS )=0.000 E(NOE )=37.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2081.045 E(kin)=7282.727 temperature=500.353 | | Etotal =-9363.773 grad(E)=34.729 E(BOND)=2278.278 E(ANGL)=2021.205 | | E(DIHE)=1524.739 E(IMPR)=182.335 E(VDW )=544.630 E(ELEC)=-15972.567 | | E(HARM)=0.000 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=42.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.891 E(kin)=38.381 temperature=2.637 | | Etotal =43.359 grad(E)=0.354 E(BOND)=37.196 E(ANGL)=31.962 | | E(DIHE)=9.857 E(IMPR)=6.673 E(VDW )=39.965 E(ELEC)=42.948 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=6.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1477.531 E(kin)=7293.819 temperature=501.115 | | Etotal =-8771.350 grad(E)=35.440 E(BOND)=2360.853 E(ANGL)=2026.367 | | E(DIHE)=1598.032 E(IMPR)=161.284 E(VDW )=637.865 E(ELEC)=-15614.149 | | E(HARM)=0.000 E(CDIH)=14.411 E(NCS )=0.000 E(NOE )=43.987 | | 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 500 steps ----------------------- | E(kin)+E(total)=470.686 E(kin)=65.178 temperature=4.478 | | Etotal =472.911 grad(E)=0.647 E(BOND)=86.428 E(ANGL)=48.011 | | E(DIHE)=98.638 E(IMPR)=18.948 E(VDW )=99.144 E(ELEC)=347.531 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=7.354 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2150.429 E(kin)=7294.008 temperature=501.128 | | Etotal =-9444.437 grad(E)=34.815 E(BOND)=2312.826 E(ANGL)=2058.427 | | E(DIHE)=1498.727 E(IMPR)=168.203 E(VDW )=617.208 E(ELEC)=-16154.822 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=47.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2060.656 E(kin)=7286.112 temperature=500.585 | | Etotal =-9346.768 grad(E)=34.796 E(BOND)=2283.208 E(ANGL)=2015.925 | | E(DIHE)=1506.392 E(IMPR)=179.967 E(VDW )=560.635 E(ELEC)=-15949.546 | | E(HARM)=0.000 E(CDIH)=14.734 E(NCS )=0.000 E(NOE )=41.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.401 E(kin)=42.832 temperature=2.943 | | Etotal =59.008 grad(E)=0.231 E(BOND)=35.721 E(ANGL)=35.376 | | E(DIHE)=5.034 E(IMPR)=5.653 E(VDW )=39.130 E(ELEC)=85.723 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=4.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1530.543 E(kin)=7293.118 temperature=501.067 | | Etotal =-8823.661 grad(E)=35.382 E(BOND)=2353.795 E(ANGL)=2025.418 | | E(DIHE)=1589.701 E(IMPR)=162.982 E(VDW )=630.844 E(ELEC)=-15644.640 | | E(HARM)=0.000 E(CDIH)=14.440 E(NCS )=0.000 E(NOE )=43.799 | | 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 550 steps ----------------------- | E(kin)+E(total)=479.162 E(kin)=63.511 temperature=4.363 | | Etotal =480.619 grad(E)=0.648 E(BOND)=86.052 E(ANGL)=47.099 | | E(DIHE)=97.679 E(IMPR)=18.925 E(VDW )=97.817 E(ELEC)=346.067 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2338.896 E(kin)=7294.996 temperature=501.196 | | Etotal =-9633.892 grad(E)=34.733 E(BOND)=2256.372 E(ANGL)=2010.829 | | E(DIHE)=1528.737 E(IMPR)=162.219 E(VDW )=592.118 E(ELEC)=-16244.968 | | E(HARM)=0.000 E(CDIH)=17.248 E(NCS )=0.000 E(NOE )=43.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.435 E(kin)=7300.797 temperature=501.594 | | Etotal =-9556.232 grad(E)=34.648 E(BOND)=2271.776 E(ANGL)=1993.495 | | E(DIHE)=1522.691 E(IMPR)=165.800 E(VDW )=642.887 E(ELEC)=-16208.688 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=40.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.138 E(kin)=39.032 temperature=2.682 | | Etotal =56.483 grad(E)=0.286 E(BOND)=37.278 E(ANGL)=31.885 | | E(DIHE)=15.084 E(IMPR)=5.725 E(VDW )=35.698 E(ELEC)=44.550 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=4.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1590.950 E(kin)=7293.758 temperature=501.111 | | Etotal =-8884.708 grad(E)=35.320 E(BOND)=2346.960 E(ANGL)=2022.758 | | E(DIHE)=1584.117 E(IMPR)=163.217 E(VDW )=631.848 E(ELEC)=-15691.644 | | E(HARM)=0.000 E(CDIH)=14.526 E(NCS )=0.000 E(NOE )=43.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=500.788 E(kin)=61.879 temperature=4.251 | | Etotal =502.997 grad(E)=0.658 E(BOND)=86.125 E(ANGL)=46.861 | | E(DIHE)=95.436 E(IMPR)=18.211 E(VDW )=94.277 E(ELEC)=366.403 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=7.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2325.145 E(kin)=7204.691 temperature=494.992 | | Etotal =-9529.836 grad(E)=34.744 E(BOND)=2261.398 E(ANGL)=1965.015 | | E(DIHE)=1528.572 E(IMPR)=170.912 E(VDW )=598.149 E(ELEC)=-16115.582 | | E(HARM)=0.000 E(CDIH)=8.896 E(NCS )=0.000 E(NOE )=52.804 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2362.302 E(kin)=7273.834 temperature=499.742 | | Etotal =-9636.135 grad(E)=34.530 E(BOND)=2261.898 E(ANGL)=1973.711 | | E(DIHE)=1520.964 E(IMPR)=163.694 E(VDW )=615.149 E(ELEC)=-16233.052 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=45.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.083 E(kin)=36.767 temperature=2.526 | | Etotal =42.871 grad(E)=0.161 E(BOND)=38.029 E(ANGL)=38.675 | | E(DIHE)=14.409 E(IMPR)=6.326 E(VDW )=29.999 E(ELEC)=61.619 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=6.012 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1650.285 E(kin)=7292.225 temperature=501.005 | | Etotal =-8942.510 grad(E)=35.260 E(BOND)=2340.417 E(ANGL)=2018.985 | | E(DIHE)=1579.259 E(IMPR)=163.254 E(VDW )=630.563 E(ELEC)=-15733.290 | | E(HARM)=0.000 E(CDIH)=14.667 E(NCS )=0.000 E(NOE )=43.635 | | 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 650 steps ----------------------- | E(kin)+E(total)=523.242 E(kin)=60.553 temperature=4.160 | | Etotal =523.238 grad(E)=0.667 E(BOND)=86.441 E(ANGL)=48.093 | | E(DIHE)=93.309 E(IMPR)=17.585 E(VDW )=91.068 E(ELEC)=380.827 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=6.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2414.455 E(kin)=7257.900 temperature=498.647 | | Etotal =-9672.355 grad(E)=34.749 E(BOND)=2279.034 E(ANGL)=2017.921 | | E(DIHE)=1517.610 E(IMPR)=175.528 E(VDW )=678.056 E(ELEC)=-16398.523 | | E(HARM)=0.000 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=42.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2344.235 E(kin)=7290.255 temperature=500.870 | | Etotal =-9634.490 grad(E)=34.481 E(BOND)=2264.531 E(ANGL)=1999.728 | | E(DIHE)=1513.210 E(IMPR)=160.833 E(VDW )=677.854 E(ELEC)=-16306.895 | | E(HARM)=0.000 E(CDIH)=16.139 E(NCS )=0.000 E(NOE )=40.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.661 E(kin)=38.452 temperature=2.642 | | Etotal =67.740 grad(E)=0.244 E(BOND)=40.656 E(ANGL)=33.912 | | E(DIHE)=6.883 E(IMPR)=8.196 E(VDW )=32.523 E(ELEC)=114.890 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1699.853 E(kin)=7292.084 temperature=500.996 | | Etotal =-8991.937 grad(E)=35.204 E(BOND)=2334.996 E(ANGL)=2017.610 | | E(DIHE)=1574.541 E(IMPR)=163.081 E(VDW )=633.941 E(ELEC)=-15774.262 | | E(HARM)=0.000 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=43.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=535.138 E(kin)=59.250 temperature=4.071 | | Etotal =535.079 grad(E)=0.677 E(BOND)=86.246 E(ANGL)=47.481 | | E(DIHE)=91.529 E(IMPR)=17.098 E(VDW )=89.022 E(ELEC)=396.782 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2388.896 E(kin)=7249.264 temperature=498.054 | | Etotal =-9638.160 grad(E)=34.499 E(BOND)=2217.710 E(ANGL)=2010.771 | | E(DIHE)=1527.376 E(IMPR)=167.536 E(VDW )=535.007 E(ELEC)=-16154.153 | | E(HARM)=0.000 E(CDIH)=13.222 E(NCS )=0.000 E(NOE )=44.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2414.632 E(kin)=7273.591 temperature=499.725 | | Etotal =-9688.223 grad(E)=34.443 E(BOND)=2256.097 E(ANGL)=1991.748 | | E(DIHE)=1527.860 E(IMPR)=166.122 E(VDW )=590.096 E(ELEC)=-16283.480 | | E(HARM)=0.000 E(CDIH)=14.258 E(NCS )=0.000 E(NOE )=49.076 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.145 E(kin)=31.270 temperature=2.148 | | Etotal =34.772 grad(E)=0.217 E(BOND)=34.496 E(ANGL)=42.272 | | E(DIHE)=9.357 E(IMPR)=3.367 E(VDW )=61.079 E(ELEC)=80.134 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=11.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1747.505 E(kin)=7290.852 temperature=500.911 | | Etotal =-9038.357 grad(E)=35.153 E(BOND)=2329.736 E(ANGL)=2015.885 | | E(DIHE)=1571.429 E(IMPR)=163.284 E(VDW )=631.018 E(ELEC)=-15808.210 | | E(HARM)=0.000 E(CDIH)=14.738 E(NCS )=0.000 E(NOE )=43.763 | | 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 750 steps ----------------------- | E(kin)+E(total)=546.886 E(kin)=57.992 temperature=3.984 | | Etotal =545.407 grad(E)=0.683 E(BOND)=86.076 E(ANGL)=47.591 | | E(DIHE)=89.221 E(IMPR)=16.558 E(VDW )=88.119 E(ELEC)=404.355 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=7.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2456.346 E(kin)=7197.244 temperature=494.480 | | Etotal =-9653.591 grad(E)=34.806 E(BOND)=2244.103 E(ANGL)=2019.537 | | E(DIHE)=1517.260 E(IMPR)=160.397 E(VDW )=524.387 E(ELEC)=-16170.272 | | E(HARM)=0.000 E(CDIH)=14.269 E(NCS )=0.000 E(NOE )=36.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2407.377 E(kin)=7285.583 temperature=500.549 | | Etotal =-9692.959 grad(E)=34.489 E(BOND)=2257.944 E(ANGL)=1990.401 | | E(DIHE)=1520.859 E(IMPR)=170.797 E(VDW )=563.803 E(ELEC)=-16255.535 | | E(HARM)=0.000 E(CDIH)=14.857 E(NCS )=0.000 E(NOE )=43.915 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.808 E(kin)=37.789 temperature=2.596 | | Etotal =50.798 grad(E)=0.282 E(BOND)=44.386 E(ANGL)=28.854 | | E(DIHE)=5.979 E(IMPR)=5.973 E(VDW )=34.566 E(ELEC)=58.149 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=7.511 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1788.747 E(kin)=7290.522 temperature=500.888 | | Etotal =-9079.269 grad(E)=35.112 E(BOND)=2325.249 E(ANGL)=2014.293 | | E(DIHE)=1568.268 E(IMPR)=163.753 E(VDW )=626.817 E(ELEC)=-15836.168 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=43.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=553.151 E(kin)=56.954 temperature=3.913 | | Etotal =551.495 grad(E)=0.684 E(BOND)=85.855 E(ANGL)=47.047 | | E(DIHE)=87.264 E(IMPR)=16.204 E(VDW )=87.287 E(ELEC)=406.472 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=7.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2375.686 E(kin)=7251.588 temperature=498.214 | | Etotal =-9627.274 grad(E)=34.791 E(BOND)=2257.416 E(ANGL)=2016.895 | | E(DIHE)=1522.882 E(IMPR)=171.035 E(VDW )=574.333 E(ELEC)=-16220.266 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=38.677 | | 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)=-2405.239 E(kin)=7269.557 temperature=499.448 | | Etotal =-9674.796 grad(E)=34.492 E(BOND)=2251.833 E(ANGL)=2010.343 | | E(DIHE)=1531.489 E(IMPR)=165.221 E(VDW )=502.335 E(ELEC)=-16191.494 | | E(HARM)=0.000 E(CDIH)=12.947 E(NCS )=0.000 E(NOE )=42.530 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.385 E(kin)=42.027 temperature=2.887 | | Etotal =44.701 grad(E)=0.390 E(BOND)=45.936 E(ANGL)=39.134 | | E(DIHE)=10.499 E(IMPR)=8.036 E(VDW )=43.444 E(ELEC)=34.709 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=4.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1825.011 E(kin)=7289.289 temperature=500.804 | | Etotal =-9114.300 grad(E)=35.075 E(BOND)=2320.931 E(ANGL)=2014.060 | | E(DIHE)=1566.105 E(IMPR)=163.840 E(VDW )=619.495 E(ELEC)=-15857.069 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=43.699 | | 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 850 steps ----------------------- | E(kin)+E(total)=555.911 E(kin)=56.402 temperature=3.875 | | Etotal =553.180 grad(E)=0.686 E(BOND)=85.791 E(ANGL)=46.628 | | E(DIHE)=85.138 E(IMPR)=15.844 E(VDW )=90.221 E(ELEC)=403.190 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=7.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2455.624 E(kin)=7251.739 temperature=498.224 | | Etotal =-9707.363 grad(E)=34.476 E(BOND)=2221.790 E(ANGL)=2007.941 | | E(DIHE)=1497.173 E(IMPR)=159.815 E(VDW )=544.701 E(ELEC)=-16230.769 | | E(HARM)=0.000 E(CDIH)=20.965 E(NCS )=0.000 E(NOE )=71.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2463.547 E(kin)=7285.896 temperature=500.571 | | Etotal =-9749.443 grad(E)=34.489 E(BOND)=2254.521 E(ANGL)=1993.569 | | E(DIHE)=1511.309 E(IMPR)=159.666 E(VDW )=573.573 E(ELEC)=-16306.966 | | E(HARM)=0.000 E(CDIH)=17.651 E(NCS )=0.000 E(NOE )=47.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.306 E(kin)=46.733 temperature=3.211 | | Etotal =58.465 grad(E)=0.308 E(BOND)=59.517 E(ANGL)=34.323 | | E(DIHE)=9.379 E(IMPR)=5.962 E(VDW )=23.109 E(ELEC)=62.480 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=13.512 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1860.485 E(kin)=7289.101 temperature=500.791 | | Etotal =-9149.586 grad(E)=35.043 E(BOND)=2317.241 E(ANGL)=2012.922 | | E(DIHE)=1563.061 E(IMPR)=163.608 E(VDW )=616.944 E(ELEC)=-15882.064 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=43.896 | | 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 900 steps ----------------------- | E(kin)+E(total)=559.814 E(kin)=55.914 temperature=3.842 | | Etotal =557.103 grad(E)=0.684 E(BOND)=85.903 E(ANGL)=46.270 | | E(DIHE)=83.715 E(IMPR)=15.491 E(VDW )=88.475 E(ELEC)=405.423 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2388.797 E(kin)=7305.099 temperature=501.890 | | Etotal =-9693.896 grad(E)=34.562 E(BOND)=2212.478 E(ANGL)=2013.673 | | E(DIHE)=1481.079 E(IMPR)=198.085 E(VDW )=427.536 E(ELEC)=-16083.728 | | E(HARM)=0.000 E(CDIH)=10.178 E(NCS )=0.000 E(NOE )=46.804 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2389.863 E(kin)=7271.606 temperature=499.589 | | Etotal =-9661.469 grad(E)=34.577 E(BOND)=2264.183 E(ANGL)=1977.389 | | E(DIHE)=1493.521 E(IMPR)=170.625 E(VDW )=465.008 E(ELEC)=-16098.120 | | E(HARM)=0.000 E(CDIH)=15.193 E(NCS )=0.000 E(NOE )=50.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.456 E(kin)=47.258 temperature=3.247 | | Etotal =59.826 grad(E)=0.191 E(BOND)=44.476 E(ANGL)=28.686 | | E(DIHE)=7.264 E(IMPR)=9.093 E(VDW )=37.997 E(ELEC)=58.226 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=8.880 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1888.347 E(kin)=7288.180 temperature=500.728 | | Etotal =-9176.527 grad(E)=35.018 E(BOND)=2314.449 E(ANGL)=2011.052 | | E(DIHE)=1559.401 E(IMPR)=163.977 E(VDW )=608.947 E(ELEC)=-15893.435 | | E(HARM)=0.000 E(CDIH)=14.827 E(NCS )=0.000 E(NOE )=44.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=557.664 E(kin)=55.629 temperature=3.822 | | Etotal =554.330 grad(E)=0.676 E(BOND)=85.062 E(ANGL)=46.200 | | E(DIHE)=82.965 E(IMPR)=15.302 E(VDW )=92.967 E(ELEC)=397.772 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=7.991 | | 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 590308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2414.047 E(kin)=7247.158 temperature=497.909 | | Etotal =-9661.204 grad(E)=34.647 E(BOND)=2208.597 E(ANGL)=1978.641 | | E(DIHE)=1496.147 E(IMPR)=172.392 E(VDW )=495.162 E(ELEC)=-16093.647 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=67.713 | | 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)=-2419.497 E(kin)=7279.316 temperature=500.119 | | Etotal =-9698.813 grad(E)=34.507 E(BOND)=2260.564 E(ANGL)=1991.045 | | E(DIHE)=1490.738 E(IMPR)=187.834 E(VDW )=474.292 E(ELEC)=-16163.478 | | E(HARM)=0.000 E(CDIH)=14.473 E(NCS )=0.000 E(NOE )=45.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.441 E(kin)=31.829 temperature=2.187 | | Etotal =33.990 grad(E)=0.190 E(BOND)=37.611 E(ANGL)=30.133 | | E(DIHE)=5.249 E(IMPR)=9.237 E(VDW )=22.554 E(ELEC)=44.108 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=10.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1914.905 E(kin)=7287.737 temperature=500.697 | | Etotal =-9202.641 grad(E)=34.993 E(BOND)=2311.754 E(ANGL)=2010.051 | | E(DIHE)=1555.968 E(IMPR)=165.170 E(VDW )=602.214 E(ELEC)=-15906.937 | | E(HARM)=0.000 E(CDIH)=14.810 E(NCS )=0.000 E(NOE )=44.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=555.749 E(kin)=54.720 temperature=3.759 | | Etotal =552.207 grad(E)=0.669 E(BOND)=84.157 E(ANGL)=45.740 | | E(DIHE)=82.246 E(IMPR)=15.930 E(VDW )=95.381 E(ELEC)=392.266 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=8.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2348.706 E(kin)=7271.012 temperature=499.548 | | Etotal =-9619.719 grad(E)=34.872 E(BOND)=2264.876 E(ANGL)=1991.930 | | E(DIHE)=1487.322 E(IMPR)=159.158 E(VDW )=460.946 E(ELEC)=-16056.148 | | E(HARM)=0.000 E(CDIH)=21.438 E(NCS )=0.000 E(NOE )=50.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2355.437 E(kin)=7270.725 temperature=499.528 | | Etotal =-9626.162 grad(E)=34.593 E(BOND)=2274.705 E(ANGL)=1989.635 | | E(DIHE)=1496.113 E(IMPR)=164.545 E(VDW )=507.566 E(ELEC)=-16116.339 | | E(HARM)=0.000 E(CDIH)=14.246 E(NCS )=0.000 E(NOE )=43.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.319 E(kin)=42.023 temperature=2.887 | | Etotal =51.021 grad(E)=0.217 E(BOND)=44.419 E(ANGL)=43.469 | | E(DIHE)=8.537 E(IMPR)=6.112 E(VDW )=26.001 E(ELEC)=30.389 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=6.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1935.883 E(kin)=7286.927 temperature=500.641 | | Etotal =-9222.809 grad(E)=34.974 E(BOND)=2309.990 E(ANGL)=2009.079 | | E(DIHE)=1553.117 E(IMPR)=165.140 E(VDW )=597.707 E(ELEC)=-15916.909 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=44.283 | | 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 1050 steps ----------------------- | E(kin)+E(total)=550.476 E(kin)=54.304 temperature=3.731 | | Etotal =546.508 grad(E)=0.660 E(BOND)=83.074 E(ANGL)=45.841 | | E(DIHE)=81.291 E(IMPR)=15.603 E(VDW )=95.408 E(ELEC)=385.458 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=8.075 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2451.382 E(kin)=7251.836 temperature=498.231 | | Etotal =-9703.218 grad(E)=34.362 E(BOND)=2225.448 E(ANGL)=1997.504 | | E(DIHE)=1449.960 E(IMPR)=170.370 E(VDW )=504.985 E(ELEC)=-16105.663 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=44.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2422.233 E(kin)=7288.130 temperature=500.724 | | Etotal =-9710.363 grad(E)=34.529 E(BOND)=2258.489 E(ANGL)=2006.081 | | E(DIHE)=1465.287 E(IMPR)=171.757 E(VDW )=434.749 E(ELEC)=-16110.434 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=48.633 | | 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)=43.095 E(kin)=32.989 temperature=2.267 | | Etotal =46.533 grad(E)=0.158 E(BOND)=37.238 E(ANGL)=27.335 | | E(DIHE)=11.599 E(IMPR)=4.775 E(VDW )=28.970 E(ELEC)=25.722 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=6.558 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1957.989 E(kin)=7286.981 temperature=500.645 | | Etotal =-9244.971 grad(E)=34.953 E(BOND)=2307.649 E(ANGL)=2008.943 | | E(DIHE)=1549.125 E(IMPR)=165.441 E(VDW )=590.300 E(ELEC)=-15925.705 | | E(HARM)=0.000 E(CDIH)=14.796 E(NCS )=0.000 E(NOE )=44.481 | | E(COUP)=0.000 E(CARB)=0.000 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)=547.355 E(kin)=53.520 temperature=3.677 | | Etotal =543.606 grad(E)=0.653 E(BOND)=82.254 E(ANGL)=45.169 | | E(DIHE)=81.539 E(IMPR)=15.341 E(VDW )=99.395 E(ELEC)=378.787 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=8.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2335.363 E(kin)=7218.389 temperature=495.933 | | Etotal =-9553.753 grad(E)=35.068 E(BOND)=2330.618 E(ANGL)=1972.052 | | E(DIHE)=1504.927 E(IMPR)=158.433 E(VDW )=396.568 E(ELEC)=-15968.921 | | E(HARM)=0.000 E(CDIH)=8.791 E(NCS )=0.000 E(NOE )=43.781 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2386.517 E(kin)=7264.671 temperature=499.112 | | Etotal =-9651.188 grad(E)=34.611 E(BOND)=2260.212 E(ANGL)=1961.344 | | E(DIHE)=1477.985 E(IMPR)=160.206 E(VDW )=447.427 E(ELEC)=-16023.959 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=53.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.850 E(kin)=42.869 temperature=2.945 | | Etotal =59.555 grad(E)=0.257 E(BOND)=42.692 E(ANGL)=24.428 | | E(DIHE)=17.273 E(IMPR)=5.767 E(VDW )=46.246 E(ELEC)=69.876 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=5.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1976.621 E(kin)=7286.011 temperature=500.579 | | Etotal =-9262.632 grad(E)=34.938 E(BOND)=2305.587 E(ANGL)=2006.873 | | E(DIHE)=1546.032 E(IMPR)=165.213 E(VDW )=584.088 E(ELEC)=-15929.977 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=44.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=542.491 E(kin)=53.296 temperature=3.662 | | Etotal =538.215 grad(E)=0.644 E(BOND)=81.513 E(ANGL)=45.516 | | E(DIHE)=81.136 E(IMPR)=15.089 E(VDW )=101.939 E(ELEC)=371.288 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=8.159 | | 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 592262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2416.857 E(kin)=7252.923 temperature=498.305 | | Etotal =-9669.781 grad(E)=34.648 E(BOND)=2286.564 E(ANGL)=2011.954 | | E(DIHE)=1473.661 E(IMPR)=181.725 E(VDW )=348.650 E(ELEC)=-16031.799 | | E(HARM)=0.000 E(CDIH)=14.399 E(NCS )=0.000 E(NOE )=45.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.974 E(kin)=7288.083 temperature=500.721 | | Etotal =-9613.057 grad(E)=34.674 E(BOND)=2270.963 E(ANGL)=2001.676 | | E(DIHE)=1482.176 E(IMPR)=160.722 E(VDW )=386.522 E(ELEC)=-15970.703 | | E(HARM)=0.000 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=43.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.106 E(kin)=49.438 temperature=3.397 | | Etotal =80.727 grad(E)=0.335 E(BOND)=41.827 E(ANGL)=35.151 | | E(DIHE)=8.193 E(IMPR)=8.297 E(VDW )=33.534 E(ELEC)=26.454 | | E(HARM)=0.000 E(CDIH)=3.432 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1991.136 E(kin)=7286.098 temperature=500.584 | | Etotal =-9277.233 grad(E)=34.927 E(BOND)=2304.144 E(ANGL)=2006.657 | | E(DIHE)=1543.371 E(IMPR)=165.026 E(VDW )=575.856 E(ELEC)=-15931.674 | | E(HARM)=0.000 E(CDIH)=14.568 E(NCS )=0.000 E(NOE )=44.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=535.743 E(kin)=53.142 temperature=3.651 | | Etotal =531.771 grad(E)=0.637 E(BOND)=80.550 E(ANGL)=45.144 | | E(DIHE)=80.463 E(IMPR)=14.896 E(VDW )=107.537 E(ELEC)=363.602 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=8.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2361.757 E(kin)=7347.767 temperature=504.821 | | Etotal =-9709.523 grad(E)=34.865 E(BOND)=2285.901 E(ANGL)=1908.961 | | E(DIHE)=1479.490 E(IMPR)=160.140 E(VDW )=398.480 E(ELEC)=-16017.525 | | E(HARM)=0.000 E(CDIH)=22.648 E(NCS )=0.000 E(NOE )=52.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2354.199 E(kin)=7274.423 temperature=499.782 | | Etotal =-9628.622 grad(E)=34.610 E(BOND)=2261.457 E(ANGL)=1993.008 | | E(DIHE)=1481.545 E(IMPR)=164.952 E(VDW )=419.834 E(ELEC)=-16011.247 | | E(HARM)=0.000 E(CDIH)=12.075 E(NCS )=0.000 E(NOE )=49.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.036 E(kin)=53.631 temperature=3.685 | | Etotal =57.420 grad(E)=0.324 E(BOND)=40.612 E(ANGL)=49.280 | | E(DIHE)=5.109 E(IMPR)=5.987 E(VDW )=29.834 E(ELEC)=33.245 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=4.906 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2005.658 E(kin)=7285.631 temperature=500.552 | | Etotal =-9291.289 grad(E)=34.915 E(BOND)=2302.437 E(ANGL)=2006.111 | | E(DIHE)=1540.898 E(IMPR)=165.023 E(VDW )=569.615 E(ELEC)=-15934.857 | | E(HARM)=0.000 E(CDIH)=14.468 E(NCS )=0.000 E(NOE )=45.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=529.762 E(kin)=53.211 temperature=3.656 | | Etotal =525.683 grad(E)=0.630 E(BOND)=79.779 E(ANGL)=45.395 | | E(DIHE)=79.770 E(IMPR)=14.644 E(VDW )=109.872 E(ELEC)=356.659 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=8.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2500.117 E(kin)=7250.982 temperature=498.172 | | Etotal =-9751.099 grad(E)=34.417 E(BOND)=2268.497 E(ANGL)=1988.976 | | E(DIHE)=1463.816 E(IMPR)=169.661 E(VDW )=415.925 E(ELEC)=-16107.962 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=43.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2473.976 E(kin)=7290.170 temperature=500.864 | | Etotal =-9764.146 grad(E)=34.517 E(BOND)=2249.244 E(ANGL)=1971.159 | | E(DIHE)=1477.838 E(IMPR)=166.683 E(VDW )=362.863 E(ELEC)=-16054.441 | | E(HARM)=0.000 E(CDIH)=13.310 E(NCS )=0.000 E(NOE )=49.199 | | 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)=37.554 E(kin)=38.570 temperature=2.650 | | Etotal =42.208 grad(E)=0.242 E(BOND)=37.430 E(ANGL)=38.258 | | E(DIHE)=6.452 E(IMPR)=8.421 E(VDW )=23.502 E(ELEC)=38.447 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=6.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2023.670 E(kin)=7285.805 temperature=500.564 | | Etotal =-9309.476 grad(E)=34.899 E(BOND)=2300.391 E(ANGL)=2004.767 | | E(DIHE)=1538.473 E(IMPR)=165.087 E(VDW )=561.663 E(ELEC)=-15939.457 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=45.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=527.275 E(kin)=52.731 temperature=3.623 | | Etotal =523.499 grad(E)=0.624 E(BOND)=79.237 E(ANGL)=45.639 | | E(DIHE)=79.165 E(IMPR)=14.458 E(VDW )=114.934 E(ELEC)=350.569 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=8.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2382.939 E(kin)=7245.710 temperature=497.810 | | Etotal =-9628.649 grad(E)=34.676 E(BOND)=2247.637 E(ANGL)=2014.992 | | E(DIHE)=1490.132 E(IMPR)=179.124 E(VDW )=292.163 E(ELEC)=-15908.244 | | E(HARM)=0.000 E(CDIH)=18.947 E(NCS )=0.000 E(NOE )=36.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2463.908 E(kin)=7263.650 temperature=499.042 | | Etotal =-9727.558 grad(E)=34.523 E(BOND)=2250.619 E(ANGL)=1990.799 | | E(DIHE)=1480.268 E(IMPR)=172.112 E(VDW )=383.248 E(ELEC)=-16059.266 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=43.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.285 E(kin)=48.425 temperature=3.327 | | Etotal =61.799 grad(E)=0.199 E(BOND)=37.526 E(ANGL)=28.902 | | E(DIHE)=12.136 E(IMPR)=4.286 E(VDW )=56.147 E(ELEC)=71.390 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=5.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2039.976 E(kin)=7284.985 temperature=500.508 | | Etotal =-9324.960 grad(E)=34.886 E(BOND)=2298.547 E(ANGL)=2004.249 | | E(DIHE)=1536.317 E(IMPR)=165.347 E(VDW )=555.055 E(ELEC)=-15943.894 | | E(HARM)=0.000 E(CDIH)=14.291 E(NCS )=0.000 E(NOE )=45.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=524.099 E(kin)=52.744 temperature=3.624 | | Etotal =519.882 grad(E)=0.618 E(BOND)=78.654 E(ANGL)=45.207 | | E(DIHE)=78.494 E(IMPR)=14.273 E(VDW )=118.205 E(ELEC)=345.033 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=8.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2412.115 E(kin)=7294.928 temperature=501.191 | | Etotal =-9707.044 grad(E)=34.695 E(BOND)=2290.971 E(ANGL)=1951.881 | | E(DIHE)=1497.993 E(IMPR)=180.016 E(VDW )=392.358 E(ELEC)=-16087.330 | | E(HARM)=0.000 E(CDIH)=12.486 E(NCS )=0.000 E(NOE )=54.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2394.848 E(kin)=7283.324 temperature=500.394 | | Etotal =-9678.172 grad(E)=34.520 E(BOND)=2247.921 E(ANGL)=1993.015 | | E(DIHE)=1506.646 E(IMPR)=178.900 E(VDW )=295.491 E(ELEC)=-15954.733 | | E(HARM)=0.000 E(CDIH)=13.292 E(NCS )=0.000 E(NOE )=41.297 | | 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)=23.341 E(kin)=33.102 temperature=2.274 | | Etotal =41.104 grad(E)=0.281 E(BOND)=44.621 E(ANGL)=34.302 | | E(DIHE)=11.991 E(IMPR)=4.047 E(VDW )=61.087 E(ELEC)=94.827 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=6.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2052.650 E(kin)=7284.925 temperature=500.504 | | Etotal =-9337.575 grad(E)=34.872 E(BOND)=2296.739 E(ANGL)=2003.848 | | E(DIHE)=1535.257 E(IMPR)=165.831 E(VDW )=545.785 E(ELEC)=-15944.281 | | E(HARM)=0.000 E(CDIH)=14.255 E(NCS )=0.000 E(NOE )=44.990 | | 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 1400 steps ----------------------- | E(kin)+E(total)=518.870 E(kin)=52.171 temperature=3.584 | | Etotal =514.763 grad(E)=0.613 E(BOND)=78.261 E(ANGL)=44.912 | | E(DIHE)=77.309 E(IMPR)=14.260 E(VDW )=126.202 E(ELEC)=339.295 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=8.062 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2273.129 E(kin)=7330.921 temperature=503.664 | | Etotal =-9604.050 grad(E)=34.664 E(BOND)=2263.502 E(ANGL)=1955.521 | | E(DIHE)=1485.303 E(IMPR)=171.308 E(VDW )=375.915 E(ELEC)=-15910.803 | | E(HARM)=0.000 E(CDIH)=18.324 E(NCS )=0.000 E(NOE )=36.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2362.724 E(kin)=7260.740 temperature=498.842 | | Etotal =-9623.464 grad(E)=34.627 E(BOND)=2257.110 E(ANGL)=1996.119 | | E(DIHE)=1489.118 E(IMPR)=179.583 E(VDW )=367.625 E(ELEC)=-15977.722 | | E(HARM)=0.000 E(CDIH)=14.731 E(NCS )=0.000 E(NOE )=49.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.395 E(kin)=46.932 temperature=3.224 | | Etotal =85.254 grad(E)=0.259 E(BOND)=32.633 E(ANGL)=31.623 | | E(DIHE)=14.604 E(IMPR)=7.278 E(VDW )=19.808 E(ELEC)=65.373 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=6.637 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2063.342 E(kin)=7284.091 temperature=500.447 | | Etotal =-9347.433 grad(E)=34.864 E(BOND)=2295.373 E(ANGL)=2003.582 | | E(DIHE)=1533.666 E(IMPR)=166.305 E(VDW )=539.642 E(ELEC)=-15945.434 | | E(HARM)=0.000 E(CDIH)=14.271 E(NCS )=0.000 E(NOE )=45.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=513.152 E(kin)=52.186 temperature=3.585 | | Etotal =508.739 grad(E)=0.606 E(BOND)=77.477 E(ANGL)=44.542 | | E(DIHE)=76.478 E(IMPR)=14.299 E(VDW )=128.250 E(ELEC)=333.671 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=8.068 | | 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 593266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2335.381 E(kin)=7297.534 temperature=501.370 | | Etotal =-9632.915 grad(E)=34.725 E(BOND)=2317.325 E(ANGL)=1983.514 | | E(DIHE)=1469.617 E(IMPR)=143.798 E(VDW )=390.186 E(ELEC)=-15998.344 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=53.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2367.558 E(kin)=7285.210 temperature=500.523 | | Etotal =-9652.768 grad(E)=34.645 E(BOND)=2272.176 E(ANGL)=1978.097 | | E(DIHE)=1470.466 E(IMPR)=159.041 E(VDW )=363.993 E(ELEC)=-15954.378 | | E(HARM)=0.000 E(CDIH)=11.854 E(NCS )=0.000 E(NOE )=45.984 | | 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)=36.105 E(kin)=41.253 temperature=2.834 | | Etotal =43.125 grad(E)=0.211 E(BOND)=31.513 E(ANGL)=36.905 | | E(DIHE)=14.046 E(IMPR)=6.653 E(VDW )=44.227 E(ELEC)=38.947 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=8.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2073.482 E(kin)=7284.129 temperature=500.449 | | Etotal =-9357.611 grad(E)=34.857 E(BOND)=2294.600 E(ANGL)=2002.732 | | E(DIHE)=1531.560 E(IMPR)=166.063 E(VDW )=533.787 E(ELEC)=-15945.732 | | E(HARM)=0.000 E(CDIH)=14.191 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=507.516 E(kin)=51.859 temperature=3.563 | | Etotal =503.244 grad(E)=0.598 E(BOND)=76.505 E(ANGL)=44.544 | | E(DIHE)=76.086 E(IMPR)=14.171 E(VDW )=130.228 E(ELEC)=328.143 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=8.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2444.448 E(kin)=7309.022 temperature=502.159 | | Etotal =-9753.470 grad(E)=34.287 E(BOND)=2256.806 E(ANGL)=1997.200 | | E(DIHE)=1458.106 E(IMPR)=158.809 E(VDW )=428.252 E(ELEC)=-16103.057 | | E(HARM)=0.000 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=41.421 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2359.424 E(kin)=7289.995 temperature=500.852 | | Etotal =-9649.419 grad(E)=34.627 E(BOND)=2273.524 E(ANGL)=1996.276 | | E(DIHE)=1466.634 E(IMPR)=159.182 E(VDW )=395.393 E(ELEC)=-15994.462 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=42.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.857 E(kin)=46.617 temperature=3.203 | | Etotal =68.678 grad(E)=0.204 E(BOND)=27.880 E(ANGL)=32.150 | | E(DIHE)=8.594 E(IMPR)=6.996 E(VDW )=26.944 E(ELEC)=75.624 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=8.273 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2082.706 E(kin)=7284.318 temperature=500.462 | | Etotal =-9367.024 grad(E)=34.849 E(BOND)=2293.920 E(ANGL)=2002.524 | | E(DIHE)=1529.465 E(IMPR)=165.841 E(VDW )=529.322 E(ELEC)=-15947.304 | | E(HARM)=0.000 E(CDIH)=14.098 E(NCS )=0.000 E(NOE )=45.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=501.884 E(kin)=51.708 temperature=3.553 | | Etotal =497.891 grad(E)=0.591 E(BOND)=75.519 E(ANGL)=44.213 | | E(DIHE)=75.739 E(IMPR)=14.050 E(VDW )=130.512 E(ELEC)=323.208 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=8.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2445.060 E(kin)=7303.793 temperature=501.800 | | Etotal =-9748.853 grad(E)=34.445 E(BOND)=2227.459 E(ANGL)=1956.089 | | E(DIHE)=1462.211 E(IMPR)=152.435 E(VDW )=419.327 E(ELEC)=-16018.986 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=36.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.096 E(kin)=7277.657 temperature=500.005 | | Etotal =-9781.753 grad(E)=34.507 E(BOND)=2256.443 E(ANGL)=1983.154 | | E(DIHE)=1461.898 E(IMPR)=159.841 E(VDW )=417.397 E(ELEC)=-16115.359 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=40.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.012 E(kin)=39.091 temperature=2.686 | | Etotal =46.542 grad(E)=0.152 E(BOND)=27.248 E(ANGL)=33.588 | | E(DIHE)=9.463 E(IMPR)=4.392 E(VDW )=17.606 E(ELEC)=52.798 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=6.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2095.875 E(kin)=7284.110 temperature=500.448 | | Etotal =-9379.984 grad(E)=34.839 E(BOND)=2292.748 E(ANGL)=2001.918 | | E(DIHE)=1527.354 E(IMPR)=165.654 E(VDW )=525.825 E(ELEC)=-15952.556 | | E(HARM)=0.000 E(CDIH)=14.121 E(NCS )=0.000 E(NOE )=44.951 | | 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 1600 steps ----------------------- | E(kin)+E(total)=499.423 E(kin)=51.374 temperature=3.530 | | Etotal =495.402 grad(E)=0.585 E(BOND)=74.770 E(ANGL)=44.049 | | E(DIHE)=75.486 E(IMPR)=13.890 E(VDW )=129.962 E(ELEC)=319.595 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=8.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2454.426 E(kin)=7259.571 temperature=498.762 | | Etotal =-9713.997 grad(E)=34.829 E(BOND)=2261.855 E(ANGL)=2008.623 | | E(DIHE)=1455.698 E(IMPR)=166.687 E(VDW )=351.346 E(ELEC)=-16023.555 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=54.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2446.271 E(kin)=7279.656 temperature=500.142 | | Etotal =-9725.927 grad(E)=34.542 E(BOND)=2256.944 E(ANGL)=2011.696 | | E(DIHE)=1459.987 E(IMPR)=170.636 E(VDW )=375.330 E(ELEC)=-16063.647 | | E(HARM)=0.000 E(CDIH)=14.364 E(NCS )=0.000 E(NOE )=48.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.976 E(kin)=36.763 temperature=2.526 | | Etotal =43.771 grad(E)=0.289 E(BOND)=35.165 E(ANGL)=35.968 | | E(DIHE)=6.233 E(IMPR)=6.277 E(VDW )=48.094 E(ELEC)=54.819 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=3.633 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2106.493 E(kin)=7283.975 temperature=500.439 | | Etotal =-9390.467 grad(E)=34.830 E(BOND)=2291.664 E(ANGL)=2002.215 | | E(DIHE)=1525.312 E(IMPR)=165.805 E(VDW )=521.264 E(ELEC)=-15955.922 | | E(HARM)=0.000 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=45.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=495.471 E(kin)=50.999 temperature=3.504 | | Etotal =491.489 grad(E)=0.581 E(BOND)=74.137 E(ANGL)=43.858 | | E(DIHE)=75.233 E(IMPR)=13.748 E(VDW )=130.820 E(ELEC)=315.435 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=8.016 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2398.678 E(kin)=7368.656 temperature=506.257 | | Etotal =-9767.334 grad(E)=34.260 E(BOND)=2211.761 E(ANGL)=1917.057 | | E(DIHE)=1468.427 E(IMPR)=158.172 E(VDW )=333.548 E(ELEC)=-15941.298 | | E(HARM)=0.000 E(CDIH)=23.652 E(NCS )=0.000 E(NOE )=61.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2383.023 E(kin)=7271.773 temperature=499.600 | | Etotal =-9654.796 grad(E)=34.568 E(BOND)=2255.722 E(ANGL)=1996.595 | | E(DIHE)=1465.361 E(IMPR)=169.694 E(VDW )=340.150 E(ELEC)=-15947.523 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=49.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.241 E(kin)=44.084 temperature=3.029 | | Etotal =55.196 grad(E)=0.215 E(BOND)=37.034 E(ANGL)=35.927 | | E(DIHE)=11.441 E(IMPR)=6.169 E(VDW )=28.395 E(ELEC)=53.054 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=6.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2114.626 E(kin)=7283.616 temperature=500.414 | | Etotal =-9398.242 grad(E)=34.822 E(BOND)=2290.606 E(ANGL)=2002.049 | | E(DIHE)=1523.549 E(IMPR)=165.919 E(VDW )=515.937 E(ELEC)=-15955.675 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=45.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=490.425 E(kin)=50.850 temperature=3.494 | | Etotal =486.354 grad(E)=0.575 E(BOND)=73.566 E(ANGL)=43.656 | | E(DIHE)=74.833 E(IMPR)=13.601 E(VDW )=132.554 E(ELEC)=310.898 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=8.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2355.844 E(kin)=7248.684 temperature=498.014 | | Etotal =-9604.529 grad(E)=34.320 E(BOND)=2251.223 E(ANGL)=2023.001 | | E(DIHE)=1456.105 E(IMPR)=155.142 E(VDW )=390.629 E(ELEC)=-15923.499 | | E(HARM)=0.000 E(CDIH)=10.926 E(NCS )=0.000 E(NOE )=31.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2446.883 E(kin)=7269.319 temperature=499.432 | | Etotal =-9716.202 grad(E)=34.471 E(BOND)=2259.513 E(ANGL)=1975.986 | | E(DIHE)=1463.816 E(IMPR)=163.545 E(VDW )=381.245 E(ELEC)=-16019.035 | | E(HARM)=0.000 E(CDIH)=13.846 E(NCS )=0.000 E(NOE )=44.882 | | 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)=55.771 E(kin)=56.219 temperature=3.862 | | Etotal =81.932 grad(E)=0.273 E(BOND)=38.829 E(ANGL)=46.000 | | E(DIHE)=4.320 E(IMPR)=9.084 E(VDW )=28.245 E(ELEC)=33.130 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=9.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2124.119 E(kin)=7283.207 temperature=500.386 | | Etotal =-9407.326 grad(E)=34.812 E(BOND)=2289.718 E(ANGL)=2001.305 | | E(DIHE)=1521.842 E(IMPR)=165.851 E(VDW )=512.089 E(ELEC)=-15957.486 | | E(HARM)=0.000 E(CDIH)=14.170 E(NCS )=0.000 E(NOE )=45.183 | | 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 1750 steps ----------------------- | E(kin)+E(total)=486.619 E(kin)=51.067 temperature=3.509 | | Etotal =482.473 grad(E)=0.572 E(BOND)=72.988 E(ANGL)=43.940 | | E(DIHE)=74.428 E(IMPR)=13.499 E(VDW )=132.646 E(ELEC)=306.657 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=8.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2356.849 E(kin)=7332.874 temperature=503.798 | | Etotal =-9689.724 grad(E)=34.436 E(BOND)=2238.440 E(ANGL)=1934.120 | | E(DIHE)=1480.160 E(IMPR)=165.275 E(VDW )=343.213 E(ELEC)=-15931.189 | | E(HARM)=0.000 E(CDIH)=19.133 E(NCS )=0.000 E(NOE )=61.126 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2343.941 E(kin)=7280.171 temperature=500.177 | | Etotal =-9624.112 grad(E)=34.591 E(BOND)=2270.281 E(ANGL)=2009.121 | | E(DIHE)=1468.273 E(IMPR)=165.233 E(VDW )=379.866 E(ELEC)=-15980.656 | | E(HARM)=0.000 E(CDIH)=14.375 E(NCS )=0.000 E(NOE )=49.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.329 E(kin)=33.581 temperature=2.307 | | Etotal =35.650 grad(E)=0.223 E(BOND)=36.654 E(ANGL)=37.056 | | E(DIHE)=6.623 E(IMPR)=9.142 E(VDW )=29.336 E(ELEC)=34.952 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=8.043 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2130.225 E(kin)=7283.123 temperature=500.380 | | Etotal =-9413.348 grad(E)=34.806 E(BOND)=2289.178 E(ANGL)=2001.522 | | E(DIHE)=1520.354 E(IMPR)=165.834 E(VDW )=508.416 E(ELEC)=-15958.129 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=45.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=481.176 E(kin)=50.666 temperature=3.481 | | Etotal =477.094 grad(E)=0.566 E(BOND)=72.296 E(ANGL)=43.782 | | E(DIHE)=73.921 E(IMPR)=13.398 E(VDW )=132.674 E(ELEC)=302.448 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=8.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2340.065 E(kin)=7277.686 temperature=500.007 | | Etotal =-9617.751 grad(E)=34.684 E(BOND)=2275.636 E(ANGL)=2038.178 | | E(DIHE)=1470.496 E(IMPR)=146.627 E(VDW )=386.352 E(ELEC)=-15982.168 | | E(HARM)=0.000 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=36.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2309.624 E(kin)=7274.449 temperature=499.784 | | Etotal =-9584.073 grad(E)=34.709 E(BOND)=2280.419 E(ANGL)=2023.594 | | E(DIHE)=1469.712 E(IMPR)=166.372 E(VDW )=412.825 E(ELEC)=-15997.103 | | E(HARM)=0.000 E(CDIH)=12.175 E(NCS )=0.000 E(NOE )=47.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.956 E(kin)=42.443 temperature=2.916 | | Etotal =46.524 grad(E)=0.290 E(BOND)=30.058 E(ANGL)=27.385 | | E(DIHE)=3.921 E(IMPR)=9.283 E(VDW )=27.144 E(ELEC)=29.897 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2135.074 E(kin)=7282.889 temperature=500.364 | | Etotal =-9417.962 grad(E)=34.803 E(BOND)=2288.941 E(ANGL)=2002.118 | | E(DIHE)=1518.986 E(IMPR)=165.849 E(VDW )=505.833 E(ELEC)=-15959.183 | | E(HARM)=0.000 E(CDIH)=14.122 E(NCS )=0.000 E(NOE )=45.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=475.544 E(kin)=50.481 temperature=3.468 | | Etotal =471.478 grad(E)=0.561 E(BOND)=71.498 E(ANGL)=43.568 | | E(DIHE)=73.379 E(IMPR)=13.303 E(VDW )=131.859 E(ELEC)=298.441 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=8.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2275.228 E(kin)=7333.880 temperature=503.867 | | Etotal =-9609.108 grad(E)=34.640 E(BOND)=2249.728 E(ANGL)=1920.690 | | E(DIHE)=1488.796 E(IMPR)=161.058 E(VDW )=334.433 E(ELEC)=-15819.221 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=49.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.298 E(kin)=7271.243 temperature=499.564 | | Etotal =-9595.541 grad(E)=34.650 E(BOND)=2271.884 E(ANGL)=2003.151 | | E(DIHE)=1473.339 E(IMPR)=162.482 E(VDW )=396.213 E(ELEC)=-15949.814 | | E(HARM)=0.000 E(CDIH)=12.056 E(NCS )=0.000 E(NOE )=35.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.848 E(kin)=52.097 temperature=3.579 | | Etotal =68.460 grad(E)=0.262 E(BOND)=38.056 E(ANGL)=40.403 | | E(DIHE)=9.230 E(IMPR)=6.966 E(VDW )=25.124 E(ELEC)=55.978 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=6.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2140.053 E(kin)=7282.582 temperature=500.343 | | Etotal =-9422.636 grad(E)=34.799 E(BOND)=2288.493 E(ANGL)=2002.146 | | E(DIHE)=1517.784 E(IMPR)=165.760 E(VDW )=502.948 E(ELEC)=-15958.936 | | E(HARM)=0.000 E(CDIH)=14.068 E(NCS )=0.000 E(NOE )=45.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=470.288 E(kin)=50.558 temperature=3.474 | | Etotal =466.233 grad(E)=0.555 E(BOND)=70.873 E(ANGL)=43.488 | | E(DIHE)=72.791 E(IMPR)=13.187 E(VDW )=131.353 E(ELEC)=294.631 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=8.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2219.096 E(kin)=7263.066 temperature=499.002 | | Etotal =-9482.162 grad(E)=34.733 E(BOND)=2267.841 E(ANGL)=2016.302 | | E(DIHE)=1459.628 E(IMPR)=183.736 E(VDW )=336.593 E(ELEC)=-15799.819 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=49.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.986 E(kin)=7269.279 temperature=499.429 | | Etotal =-9533.265 grad(E)=34.768 E(BOND)=2275.322 E(ANGL)=1985.563 | | E(DIHE)=1481.105 E(IMPR)=174.542 E(VDW )=309.776 E(ELEC)=-15812.656 | | E(HARM)=0.000 E(CDIH)=11.291 E(NCS )=0.000 E(NOE )=41.792 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.197 E(kin)=46.425 temperature=3.190 | | Etotal =62.324 grad(E)=0.392 E(BOND)=41.213 E(ANGL)=29.853 | | E(DIHE)=10.997 E(IMPR)=9.291 E(VDW )=26.933 E(ELEC)=34.711 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=5.123 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2143.231 E(kin)=7282.241 temperature=500.320 | | Etotal =-9425.472 grad(E)=34.798 E(BOND)=2288.155 E(ANGL)=2001.720 | | E(DIHE)=1516.844 E(IMPR)=165.985 E(VDW )=497.995 E(ELEC)=-15955.185 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=45.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=464.675 E(kin)=50.500 temperature=3.470 | | Etotal =460.657 grad(E)=0.552 E(BOND)=70.300 E(ANGL)=43.271 | | E(DIHE)=72.106 E(IMPR)=13.175 E(VDW )=133.275 E(ELEC)=291.800 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=8.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2111.613 E(kin)=7246.246 temperature=497.847 | | Etotal =-9357.859 grad(E)=35.149 E(BOND)=2298.787 E(ANGL)=2034.614 | | E(DIHE)=1448.325 E(IMPR)=171.306 E(VDW )=185.022 E(ELEC)=-15545.751 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=34.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.866 E(kin)=7264.272 temperature=499.085 | | Etotal =-9411.138 grad(E)=34.911 E(BOND)=2284.325 E(ANGL)=2040.393 | | E(DIHE)=1454.113 E(IMPR)=168.813 E(VDW )=300.634 E(ELEC)=-15711.916 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=40.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.723 E(kin)=34.702 temperature=2.384 | | Etotal =43.951 grad(E)=0.279 E(BOND)=45.436 E(ANGL)=36.147 | | E(DIHE)=12.536 E(IMPR)=7.674 E(VDW )=63.940 E(ELEC)=100.931 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=4.775 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2143.322 E(kin)=7281.792 temperature=500.289 | | Etotal =-9425.114 grad(E)=34.801 E(BOND)=2288.059 E(ANGL)=2002.687 | | E(DIHE)=1515.276 E(IMPR)=166.056 E(VDW )=493.061 E(ELEC)=-15949.103 | | E(HARM)=0.000 E(CDIH)=13.940 E(NCS )=0.000 E(NOE )=44.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=458.861 E(kin)=50.244 temperature=3.452 | | Etotal =454.921 grad(E)=0.547 E(BOND)=69.789 E(ANGL)=43.528 | | E(DIHE)=71.897 E(IMPR)=13.073 E(VDW )=135.535 E(ELEC)=291.060 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=8.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4883 SELRPN: 0 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.01437 -0.00414 0.00463 ang. mom. [amu A/ps] : 234836.74860-164401.39065 -53678.71398 kin. ener. [Kcal/mol] : 0.07152 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 12292 exclusions, 4145 interactions(1-4) and 8147 GB exclusions NBONDS: found 585269 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)=-1065.423 E(kin)=7244.377 temperature=497.718 | | Etotal =-8309.800 grad(E)=34.720 E(BOND)=2259.234 E(ANGL)=2088.155 | | E(DIHE)=2413.874 E(IMPR)=239.828 E(VDW )=185.022 E(ELEC)=-15545.751 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=34.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1287.461 E(kin)=7324.533 temperature=503.225 | | Etotal =-8611.994 grad(E)=34.394 E(BOND)=2236.985 E(ANGL)=2008.094 | | E(DIHE)=2281.979 E(IMPR)=208.205 E(VDW )=279.808 E(ELEC)=-15688.705 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=47.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1135.931 E(kin)=7306.486 temperature=501.985 | | Etotal =-8442.417 grad(E)=34.899 E(BOND)=2266.973 E(ANGL)=2059.761 | | E(DIHE)=2338.191 E(IMPR)=213.937 E(VDW )=309.952 E(ELEC)=-15690.797 | | E(HARM)=0.000 E(CDIH)=13.801 E(NCS )=0.000 E(NOE )=45.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.312 E(kin)=42.257 temperature=2.903 | | Etotal =90.694 grad(E)=0.235 E(BOND)=40.376 E(ANGL)=41.590 | | E(DIHE)=31.164 E(IMPR)=10.788 E(VDW )=60.263 E(ELEC)=61.556 | | E(HARM)=0.000 E(CDIH)=3.841 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 585692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1331.951 E(kin)=7213.199 temperature=495.576 | | Etotal =-8545.150 grad(E)=34.898 E(BOND)=2307.319 E(ANGL)=1972.322 | | E(DIHE)=2330.260 E(IMPR)=201.485 E(VDW )=369.001 E(ELEC)=-15792.229 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=49.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1291.011 E(kin)=7281.360 temperature=500.259 | | Etotal =-8572.370 grad(E)=34.715 E(BOND)=2267.559 E(ANGL)=2017.109 | | E(DIHE)=2316.611 E(IMPR)=206.460 E(VDW )=327.744 E(ELEC)=-15769.932 | | E(HARM)=0.000 E(CDIH)=11.576 E(NCS )=0.000 E(NOE )=50.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.183 E(kin)=51.682 temperature=3.551 | | Etotal =60.918 grad(E)=0.355 E(BOND)=43.880 E(ANGL)=33.995 | | E(DIHE)=18.183 E(IMPR)=9.524 E(VDW )=54.680 E(ELEC)=83.138 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1213.471 E(kin)=7293.923 temperature=501.122 | | Etotal =-8507.394 grad(E)=34.807 E(BOND)=2267.266 E(ANGL)=2038.435 | | E(DIHE)=2327.401 E(IMPR)=210.199 E(VDW )=318.848 E(ELEC)=-15730.365 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=48.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.684 E(kin)=48.849 temperature=3.356 | | Etotal =100.946 grad(E)=0.315 E(BOND)=42.165 E(ANGL)=43.560 | | E(DIHE)=27.701 E(IMPR)=10.840 E(VDW )=58.223 E(ELEC)=83.163 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=5.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1361.600 E(kin)=7360.224 temperature=505.677 | | Etotal =-8721.825 grad(E)=34.605 E(BOND)=2229.062 E(ANGL)=1955.300 | | E(DIHE)=2269.901 E(IMPR)=198.985 E(VDW )=279.169 E(ELEC)=-15715.584 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=51.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1326.400 E(kin)=7285.823 temperature=500.566 | | Etotal =-8612.223 grad(E)=34.627 E(BOND)=2255.760 E(ANGL)=2021.415 | | E(DIHE)=2292.781 E(IMPR)=198.364 E(VDW )=352.114 E(ELEC)=-15791.932 | | E(HARM)=0.000 E(CDIH)=12.632 E(NCS )=0.000 E(NOE )=46.643 | | 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)=40.001 E(kin)=61.825 temperature=4.248 | | Etotal =70.837 grad(E)=0.230 E(BOND)=37.497 E(ANGL)=42.366 | | E(DIHE)=19.044 E(IMPR)=7.127 E(VDW )=28.082 E(ELEC)=56.735 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=6.292 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1251.114 E(kin)=7291.223 temperature=500.937 | | Etotal =-8542.337 grad(E)=34.747 E(BOND)=2263.431 E(ANGL)=2032.762 | | E(DIHE)=2315.861 E(IMPR)=206.254 E(VDW )=329.936 E(ELEC)=-15750.887 | | E(HARM)=0.000 E(CDIH)=12.670 E(NCS )=0.000 E(NOE )=47.637 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.665 E(kin)=53.661 temperature=3.687 | | Etotal =104.442 grad(E)=0.302 E(BOND)=41.029 E(ANGL)=43.905 | | E(DIHE)=29.980 E(IMPR)=11.243 E(VDW )=52.619 E(ELEC)=80.784 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=5.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1305.332 E(kin)=7252.681 temperature=498.289 | | Etotal =-8558.013 grad(E)=35.031 E(BOND)=2249.593 E(ANGL)=2037.896 | | E(DIHE)=2316.040 E(IMPR)=209.921 E(VDW )=341.050 E(ELEC)=-15774.378 | | E(HARM)=0.000 E(CDIH)=18.384 E(NCS )=0.000 E(NOE )=43.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1319.802 E(kin)=7267.882 temperature=499.333 | | Etotal =-8587.684 grad(E)=34.661 E(BOND)=2263.941 E(ANGL)=2013.744 | | E(DIHE)=2299.515 E(IMPR)=204.202 E(VDW )=355.884 E(ELEC)=-15789.558 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=50.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.409 E(kin)=57.156 temperature=3.927 | | Etotal =63.060 grad(E)=0.261 E(BOND)=34.026 E(ANGL)=32.239 | | E(DIHE)=15.398 E(IMPR)=3.953 E(VDW )=35.279 E(ELEC)=45.401 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=5.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1268.286 E(kin)=7285.388 temperature=500.536 | | Etotal =-8553.674 grad(E)=34.726 E(BOND)=2263.558 E(ANGL)=2028.007 | | E(DIHE)=2311.775 E(IMPR)=205.741 E(VDW )=336.423 E(ELEC)=-15760.555 | | E(HARM)=0.000 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=48.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.454 E(kin)=55.484 temperature=3.812 | | Etotal =97.779 grad(E)=0.294 E(BOND)=39.396 E(ANGL)=42.112 | | E(DIHE)=27.990 E(IMPR)=9.975 E(VDW )=50.139 E(ELEC)=75.434 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=5.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.00957 0.02694 -0.00543 ang. mom. [amu A/ps] : 287909.00656-262053.64334-216565.39755 kin. ener. [Kcal/mol] : 0.24708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-1700.219 E(kin)=6757.277 temperature=464.252 | | Etotal =-8457.496 grad(E)=34.590 E(BOND)=2211.033 E(ANGL)=2093.005 | | E(DIHE)=2316.040 E(IMPR)=293.889 E(VDW )=341.050 E(ELEC)=-15774.378 | | E(HARM)=0.000 E(CDIH)=18.384 E(NCS )=0.000 E(NOE )=43.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1941.709 E(kin)=6878.313 temperature=472.568 | | Etotal =-8820.022 grad(E)=34.477 E(BOND)=2225.371 E(ANGL)=1968.433 | | E(DIHE)=2288.619 E(IMPR)=243.586 E(VDW )=307.849 E(ELEC)=-15926.722 | | E(HARM)=0.000 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=56.016 | | 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)=-1786.546 E(kin)=6946.098 temperature=477.225 | | Etotal =-8732.644 grad(E)=34.501 E(BOND)=2225.704 E(ANGL)=1999.141 | | E(DIHE)=2307.504 E(IMPR)=251.532 E(VDW )=326.886 E(ELEC)=-15910.377 | | E(HARM)=0.000 E(CDIH)=12.105 E(NCS )=0.000 E(NOE )=54.861 | | 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 50 steps ----------------------- | E(kin)+E(total)=95.167 E(kin)=61.000 temperature=4.191 | | Etotal =113.014 grad(E)=0.234 E(BOND)=38.823 E(ANGL)=46.572 | | E(DIHE)=12.046 E(IMPR)=14.080 E(VDW )=24.566 E(ELEC)=52.757 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=12.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1989.377 E(kin)=6957.593 temperature=478.015 | | Etotal =-8946.970 grad(E)=34.174 E(BOND)=2206.964 E(ANGL)=1893.284 | | E(DIHE)=2302.540 E(IMPR)=228.901 E(VDW )=300.334 E(ELEC)=-15940.936 | | E(HARM)=0.000 E(CDIH)=9.043 E(NCS )=0.000 E(NOE )=52.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1974.698 E(kin)=6921.042 temperature=475.504 | | Etotal =-8895.740 grad(E)=34.255 E(BOND)=2207.921 E(ANGL)=1948.678 | | E(DIHE)=2296.704 E(IMPR)=224.774 E(VDW )=341.794 E(ELEC)=-15980.064 | | E(HARM)=0.000 E(CDIH)=13.494 E(NCS )=0.000 E(NOE )=50.958 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.061 E(kin)=40.009 temperature=2.749 | | Etotal =40.933 grad(E)=0.193 E(BOND)=43.795 E(ANGL)=38.070 | | E(DIHE)=9.938 E(IMPR)=8.372 E(VDW )=26.767 E(ELEC)=44.451 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=6.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1880.622 E(kin)=6933.570 temperature=476.364 | | Etotal =-8814.192 grad(E)=34.378 E(BOND)=2216.813 E(ANGL)=1973.909 | | E(DIHE)=2302.104 E(IMPR)=238.153 E(VDW )=334.340 E(ELEC)=-15945.221 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=52.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.713 E(kin)=53.083 temperature=3.647 | | Etotal =117.788 grad(E)=0.247 E(BOND)=42.328 E(ANGL)=49.455 | | E(DIHE)=12.292 E(IMPR)=17.696 E(VDW )=26.750 E(ELEC)=59.947 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=9.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2020.151 E(kin)=6902.900 temperature=474.257 | | Etotal =-8923.051 grad(E)=34.127 E(BOND)=2215.479 E(ANGL)=1971.274 | | E(DIHE)=2302.131 E(IMPR)=218.829 E(VDW )=377.669 E(ELEC)=-16071.310 | | E(HARM)=0.000 E(CDIH)=15.545 E(NCS )=0.000 E(NOE )=47.333 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1989.159 E(kin)=6915.831 temperature=475.146 | | Etotal =-8904.990 grad(E)=34.202 E(BOND)=2206.232 E(ANGL)=1938.287 | | E(DIHE)=2301.056 E(IMPR)=219.422 E(VDW )=344.097 E(ELEC)=-15975.457 | | E(HARM)=0.000 E(CDIH)=12.370 E(NCS )=0.000 E(NOE )=49.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.830 E(kin)=34.198 temperature=2.350 | | Etotal =34.802 grad(E)=0.151 E(BOND)=35.230 E(ANGL)=24.307 | | E(DIHE)=8.316 E(IMPR)=8.299 E(VDW )=25.478 E(ELEC)=44.914 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1916.801 E(kin)=6927.657 temperature=475.958 | | Etotal =-8844.458 grad(E)=34.319 E(BOND)=2213.286 E(ANGL)=1962.035 | | E(DIHE)=2301.755 E(IMPR)=231.909 E(VDW )=337.593 E(ELEC)=-15955.300 | | E(HARM)=0.000 E(CDIH)=12.656 E(NCS )=0.000 E(NOE )=51.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.457 E(kin)=48.356 temperature=3.322 | | Etotal =107.169 grad(E)=0.235 E(BOND)=40.411 E(ANGL)=45.929 | | E(DIHE)=11.137 E(IMPR)=17.598 E(VDW )=26.731 E(ELEC)=57.196 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=8.759 | | 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 587745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2224.022 E(kin)=6990.445 temperature=480.272 | | Etotal =-9214.467 grad(E)=33.594 E(BOND)=2114.014 E(ANGL)=1908.640 | | E(DIHE)=2315.511 E(IMPR)=210.295 E(VDW )=379.399 E(ELEC)=-16196.858 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=47.175 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2077.956 E(kin)=6941.258 temperature=476.893 | | Etotal =-9019.214 grad(E)=34.034 E(BOND)=2196.027 E(ANGL)=1927.936 | | E(DIHE)=2320.088 E(IMPR)=216.092 E(VDW )=399.666 E(ELEC)=-16138.775 | | E(HARM)=0.000 E(CDIH)=11.514 E(NCS )=0.000 E(NOE )=48.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.212 E(kin)=36.993 temperature=2.542 | | Etotal =81.497 grad(E)=0.163 E(BOND)=40.707 E(ANGL)=37.019 | | E(DIHE)=7.091 E(IMPR)=7.129 E(VDW )=18.284 E(ELEC)=48.454 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=3.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1957.090 E(kin)=6931.057 temperature=476.192 | | Etotal =-8888.147 grad(E)=34.248 E(BOND)=2208.971 E(ANGL)=1953.511 | | E(DIHE)=2306.338 E(IMPR)=227.955 E(VDW )=353.111 E(ELEC)=-16001.168 | | E(HARM)=0.000 E(CDIH)=12.371 E(NCS )=0.000 E(NOE )=50.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.340 E(kin)=46.158 temperature=3.171 | | Etotal =126.493 grad(E)=0.252 E(BOND)=41.169 E(ANGL)=46.289 | | E(DIHE)=12.985 E(IMPR)=17.085 E(VDW )=36.633 E(ELEC)=96.707 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=7.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.00964 0.03087 0.03804 ang. mom. [amu A/ps] :-118334.07160 165740.24378-110438.77110 kin. ener. [Kcal/mol] : 0.72729 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-2543.069 E(kin)=6569.028 temperature=451.319 | | Etotal =-9112.097 grad(E)=33.235 E(BOND)=2078.482 E(ANGL)=1962.423 | | E(DIHE)=2315.511 E(IMPR)=294.413 E(VDW )=379.399 E(ELEC)=-16196.858 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=47.175 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2770.901 E(kin)=6527.549 temperature=448.469 | | Etotal =-9298.450 grad(E)=33.123 E(BOND)=2095.300 E(ANGL)=1873.559 | | E(DIHE)=2275.138 E(IMPR)=251.281 E(VDW )=402.623 E(ELEC)=-16253.958 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=47.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2718.471 E(kin)=6576.726 temperature=451.848 | | Etotal =-9295.197 grad(E)=33.240 E(BOND)=2114.669 E(ANGL)=1845.587 | | E(DIHE)=2297.120 E(IMPR)=266.347 E(VDW )=398.352 E(ELEC)=-16276.561 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=49.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.014 E(kin)=46.400 temperature=3.188 | | Etotal =73.619 grad(E)=0.229 E(BOND)=38.802 E(ANGL)=33.115 | | E(DIHE)=8.886 E(IMPR)=11.094 E(VDW )=9.184 E(ELEC)=49.514 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=6.704 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2794.289 E(kin)=6460.366 temperature=443.853 | | Etotal =-9254.655 grad(E)=33.367 E(BOND)=2126.052 E(ANGL)=1892.713 | | E(DIHE)=2285.018 E(IMPR)=258.869 E(VDW )=361.066 E(ELEC)=-16243.818 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=53.708 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2812.145 E(kin)=6551.688 temperature=450.128 | | Etotal =-9363.833 grad(E)=33.082 E(BOND)=2104.211 E(ANGL)=1845.659 | | E(DIHE)=2281.905 E(IMPR)=260.449 E(VDW )=384.187 E(ELEC)=-16302.151 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.471 E(kin)=45.871 temperature=3.151 | | Etotal =58.068 grad(E)=0.185 E(BOND)=35.824 E(ANGL)=25.626 | | E(DIHE)=10.470 E(IMPR)=17.404 E(VDW )=32.557 E(ELEC)=37.387 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=3.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2765.308 E(kin)=6564.207 temperature=450.988 | | Etotal =-9329.515 grad(E)=33.161 E(BOND)=2109.440 E(ANGL)=1845.623 | | E(DIHE)=2289.512 E(IMPR)=263.398 E(VDW )=391.269 E(ELEC)=-16289.356 | | E(HARM)=0.000 E(CDIH)=10.087 E(NCS )=0.000 E(NOE )=50.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=83.212 E(kin)=47.805 temperature=3.284 | | Etotal =74.656 grad(E)=0.223 E(BOND)=37.707 E(ANGL)=29.608 | | E(DIHE)=12.335 E(IMPR)=14.889 E(VDW )=24.946 E(ELEC)=45.699 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2824.767 E(kin)=6550.306 temperature=450.033 | | Etotal =-9375.074 grad(E)=33.323 E(BOND)=2080.701 E(ANGL)=1852.430 | | E(DIHE)=2259.163 E(IMPR)=259.246 E(VDW )=452.990 E(ELEC)=-16348.413 | | E(HARM)=0.000 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=55.503 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2818.499 E(kin)=6556.615 temperature=450.466 | | Etotal =-9375.114 grad(E)=33.112 E(BOND)=2107.098 E(ANGL)=1859.860 | | E(DIHE)=2267.656 E(IMPR)=259.721 E(VDW )=394.631 E(ELEC)=-16330.777 | | E(HARM)=0.000 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=56.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.958 E(kin)=38.517 temperature=2.646 | | Etotal =45.437 grad(E)=0.234 E(BOND)=42.292 E(ANGL)=22.061 | | E(DIHE)=7.578 E(IMPR)=7.826 E(VDW )=60.163 E(ELEC)=64.786 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=4.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2783.038 E(kin)=6561.676 temperature=450.814 | | Etotal =-9344.715 grad(E)=33.145 E(BOND)=2108.659 E(ANGL)=1850.369 | | E(DIHE)=2282.227 E(IMPR)=262.172 E(VDW )=392.390 E(ELEC)=-16303.163 | | E(HARM)=0.000 E(CDIH)=9.991 E(NCS )=0.000 E(NOE )=52.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=74.735 E(kin)=45.065 temperature=3.096 | | Etotal =69.756 grad(E)=0.227 E(BOND)=39.310 E(ANGL)=28.137 | | E(DIHE)=15.058 E(IMPR)=13.085 E(VDW )=40.298 E(ELEC)=56.326 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=6.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2889.295 E(kin)=6547.966 temperature=449.872 | | Etotal =-9437.262 grad(E)=33.096 E(BOND)=2099.858 E(ANGL)=1839.894 | | E(DIHE)=2281.130 E(IMPR)=250.591 E(VDW )=460.065 E(ELEC)=-16420.066 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=45.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2884.456 E(kin)=6557.563 temperature=450.531 | | Etotal =-9442.019 grad(E)=33.040 E(BOND)=2106.721 E(ANGL)=1839.936 | | E(DIHE)=2277.959 E(IMPR)=257.668 E(VDW )=478.720 E(ELEC)=-16467.602 | | E(HARM)=0.000 E(CDIH)=12.189 E(NCS )=0.000 E(NOE )=52.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.606 E(kin)=37.769 temperature=2.595 | | Etotal =37.598 grad(E)=0.229 E(BOND)=30.981 E(ANGL)=30.313 | | E(DIHE)=6.929 E(IMPR)=11.352 E(VDW )=35.771 E(ELEC)=62.272 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=4.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2808.393 E(kin)=6560.648 temperature=450.743 | | Etotal =-9369.041 grad(E)=33.119 E(BOND)=2108.175 E(ANGL)=1847.761 | | E(DIHE)=2281.160 E(IMPR)=261.046 E(VDW )=413.973 E(ELEC)=-16344.273 | | E(HARM)=0.000 E(CDIH)=10.541 E(NCS )=0.000 E(NOE )=52.578 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.100 E(kin)=43.393 temperature=2.981 | | Etotal =76.014 grad(E)=0.232 E(BOND)=37.412 E(ANGL)=29.050 | | E(DIHE)=13.619 E(IMPR)=12.823 E(VDW )=54.178 E(ELEC)=91.755 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=5.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.07030 0.00355 -0.05598 ang. mom. [amu A/ps] : -66095.62079 254911.21327 49261.29439 kin. ener. [Kcal/mol] : 2.36015 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-3063.581 E(kin)=6258.734 temperature=430.000 | | Etotal =-9322.315 grad(E)=32.777 E(BOND)=2063.120 E(ANGL)=1891.343 | | E(DIHE)=2281.130 E(IMPR)=350.827 E(VDW )=460.065 E(ELEC)=-16420.066 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=45.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3642.539 E(kin)=6179.360 temperature=424.547 | | Etotal =-9821.899 grad(E)=32.338 E(BOND)=2047.947 E(ANGL)=1768.540 | | E(DIHE)=2270.455 E(IMPR)=267.396 E(VDW )=579.452 E(ELEC)=-16810.823 | | E(HARM)=0.000 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=44.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3385.109 E(kin)=6256.273 temperature=429.831 | | Etotal =-9641.383 grad(E)=32.540 E(BOND)=2063.990 E(ANGL)=1775.405 | | E(DIHE)=2273.566 E(IMPR)=308.111 E(VDW )=480.535 E(ELEC)=-16608.017 | | E(HARM)=0.000 E(CDIH)=12.776 E(NCS )=0.000 E(NOE )=52.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.569 E(kin)=45.055 temperature=3.095 | | Etotal =169.030 grad(E)=0.359 E(BOND)=42.640 E(ANGL)=56.004 | | E(DIHE)=4.764 E(IMPR)=25.827 E(VDW )=35.453 E(ELEC)=116.311 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=7.807 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3724.698 E(kin)=6146.656 temperature=422.300 | | Etotal =-9871.354 grad(E)=32.099 E(BOND)=2034.424 E(ANGL)=1705.012 | | E(DIHE)=2263.265 E(IMPR)=277.881 E(VDW )=460.411 E(ELEC)=-16673.310 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=51.978 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3686.600 E(kin)=6195.245 temperature=425.639 | | Etotal =-9881.845 grad(E)=32.089 E(BOND)=2023.131 E(ANGL)=1706.889 | | E(DIHE)=2270.084 E(IMPR)=278.626 E(VDW )=547.848 E(ELEC)=-16772.796 | | E(HARM)=0.000 E(CDIH)=9.298 E(NCS )=0.000 E(NOE )=55.075 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.052 E(kin)=30.839 temperature=2.119 | | Etotal =36.472 grad(E)=0.190 E(BOND)=36.870 E(ANGL)=23.905 | | E(DIHE)=12.242 E(IMPR)=7.974 E(VDW )=41.025 E(ELEC)=37.491 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=4.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3535.855 E(kin)=6225.759 temperature=427.735 | | Etotal =-9761.614 grad(E)=32.314 E(BOND)=2043.561 E(ANGL)=1741.147 | | E(DIHE)=2271.825 E(IMPR)=293.369 E(VDW )=514.191 E(ELEC)=-16690.407 | | E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=53.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.890 E(kin)=49.210 temperature=3.381 | | Etotal =171.483 grad(E)=0.365 E(BOND)=44.790 E(ANGL)=55.023 | | E(DIHE)=9.451 E(IMPR)=24.138 E(VDW )=51.017 E(ELEC)=119.394 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=6.562 | | 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 596707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3787.318 E(kin)=6207.160 temperature=426.457 | | Etotal =-9994.478 grad(E)=31.915 E(BOND)=1986.219 E(ANGL)=1716.270 | | E(DIHE)=2296.857 E(IMPR)=274.922 E(VDW )=489.090 E(ELEC)=-16816.465 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=50.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3751.928 E(kin)=6194.982 temperature=425.620 | | Etotal =-9946.910 grad(E)=31.958 E(BOND)=2015.347 E(ANGL)=1700.196 | | E(DIHE)=2275.443 E(IMPR)=284.823 E(VDW )=498.375 E(ELEC)=-16779.638 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=50.807 | | 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)=23.984 E(kin)=24.739 temperature=1.700 | | Etotal =33.615 grad(E)=0.128 E(BOND)=35.616 E(ANGL)=31.405 | | E(DIHE)=12.854 E(IMPR)=13.598 E(VDW )=34.511 E(ELEC)=80.361 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=5.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3607.879 E(kin)=6215.500 temperature=427.030 | | Etotal =-9823.379 grad(E)=32.195 E(BOND)=2034.156 E(ANGL)=1727.497 | | E(DIHE)=2273.031 E(IMPR)=290.520 E(VDW )=508.919 E(ELEC)=-16720.150 | | E(HARM)=0.000 E(CDIH)=9.937 E(NCS )=0.000 E(NOE )=52.711 | | 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 150 steps ----------------------- | E(kin)+E(total)=191.504 E(kin)=45.043 temperature=3.095 | | Etotal =166.165 grad(E)=0.350 E(BOND)=44.013 E(ANGL)=52.152 | | E(DIHE)=10.841 E(IMPR)=21.594 E(VDW )=46.773 E(ELEC)=115.868 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=6.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3667.365 E(kin)=6195.205 temperature=425.636 | | Etotal =-9862.570 grad(E)=32.335 E(BOND)=1992.531 E(ANGL)=1757.860 | | E(DIHE)=2272.377 E(IMPR)=247.476 E(VDW )=442.784 E(ELEC)=-16622.260 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=38.940 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3739.541 E(kin)=6171.202 temperature=423.987 | | Etotal =-9910.743 grad(E)=32.009 E(BOND)=2011.572 E(ANGL)=1700.539 | | E(DIHE)=2278.142 E(IMPR)=255.713 E(VDW )=493.639 E(ELEC)=-16709.045 | | E(HARM)=0.000 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=47.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.079 E(kin)=37.818 temperature=2.598 | | Etotal =62.692 grad(E)=0.226 E(BOND)=35.930 E(ANGL)=29.909 | | E(DIHE)=9.504 E(IMPR)=12.498 E(VDW )=42.310 E(ELEC)=81.861 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=4.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3640.795 E(kin)=6204.426 temperature=426.269 | | Etotal =-9845.220 grad(E)=32.149 E(BOND)=2028.510 E(ANGL)=1720.757 | | E(DIHE)=2274.309 E(IMPR)=281.818 E(VDW )=505.099 E(ELEC)=-16717.374 | | E(HARM)=0.000 E(CDIH)=10.142 E(NCS )=0.000 E(NOE )=51.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.223 E(kin)=47.404 temperature=3.257 | | Etotal =152.058 grad(E)=0.334 E(BOND)=43.258 E(ANGL)=48.987 | | E(DIHE)=10.753 E(IMPR)=24.818 E(VDW )=46.175 E(ELEC)=108.478 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=6.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.01696 -0.00179 -0.00295 ang. mom. [amu A/ps] : 11880.44361 -40953.90663 -20474.54251 kin. ener. [Kcal/mol] : 0.08737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3942.849 E(kin)=5803.751 temperature=398.741 | | Etotal =-9746.599 grad(E)=32.117 E(BOND)=1960.484 E(ANGL)=1806.888 | | E(DIHE)=2272.377 E(IMPR)=346.466 E(VDW )=442.784 E(ELEC)=-16622.260 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=38.940 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4404.865 E(kin)=5932.228 temperature=407.568 | | Etotal =-10337.093 grad(E)=30.798 E(BOND)=1816.524 E(ANGL)=1676.858 | | E(DIHE)=2283.553 E(IMPR)=262.494 E(VDW )=526.906 E(ELEC)=-16962.420 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=53.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4209.618 E(kin)=5880.621 temperature=404.023 | | Etotal =-10090.239 grad(E)=31.188 E(BOND)=1915.083 E(ANGL)=1667.074 | | E(DIHE)=2276.760 E(IMPR)=287.185 E(VDW )=501.136 E(ELEC)=-16801.370 | | E(HARM)=0.000 E(CDIH)=10.363 E(NCS )=0.000 E(NOE )=53.531 | | 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)=143.126 E(kin)=50.412 temperature=3.464 | | Etotal =137.266 grad(E)=0.292 E(BOND)=47.820 E(ANGL)=41.496 | | E(DIHE)=7.532 E(IMPR)=16.852 E(VDW )=48.816 E(ELEC)=123.820 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=5.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4465.226 E(kin)=5819.751 temperature=399.841 | | Etotal =-10284.977 grad(E)=31.293 E(BOND)=1961.839 E(ANGL)=1637.136 | | E(DIHE)=2261.555 E(IMPR)=262.699 E(VDW )=564.778 E(ELEC)=-17038.955 | | E(HARM)=0.000 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=57.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4444.980 E(kin)=5828.008 temperature=400.408 | | Etotal =-10272.987 grad(E)=30.894 E(BOND)=1896.755 E(ANGL)=1633.591 | | E(DIHE)=2278.665 E(IMPR)=269.781 E(VDW )=570.332 E(ELEC)=-16980.828 | | E(HARM)=0.000 E(CDIH)=10.082 E(NCS )=0.000 E(NOE )=48.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.986 E(kin)=54.177 temperature=3.722 | | Etotal =54.588 grad(E)=0.244 E(BOND)=47.092 E(ANGL)=30.098 | | E(DIHE)=9.925 E(IMPR)=9.065 E(VDW )=17.863 E(ELEC)=24.255 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=5.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4327.299 E(kin)=5854.314 temperature=402.215 | | Etotal =-10181.613 grad(E)=31.041 E(BOND)=1905.919 E(ANGL)=1650.332 | | E(DIHE)=2277.712 E(IMPR)=278.483 E(VDW )=535.734 E(ELEC)=-16891.099 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=51.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.137 E(kin)=58.569 temperature=4.024 | | Etotal =138.781 grad(E)=0.306 E(BOND)=48.334 E(ANGL)=39.928 | | E(DIHE)=8.861 E(IMPR)=16.087 E(VDW )=50.479 E(ELEC)=126.535 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=6.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4576.130 E(kin)=5894.488 temperature=404.975 | | Etotal =-10470.618 grad(E)=30.604 E(BOND)=1816.078 E(ANGL)=1579.948 | | E(DIHE)=2280.407 E(IMPR)=252.589 E(VDW )=469.427 E(ELEC)=-16930.027 | | E(HARM)=0.000 E(CDIH)=11.720 E(NCS )=0.000 E(NOE )=49.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4540.441 E(kin)=5836.642 temperature=401.001 | | Etotal =-10377.083 grad(E)=30.759 E(BOND)=1882.001 E(ANGL)=1629.999 | | E(DIHE)=2275.250 E(IMPR)=253.839 E(VDW )=521.774 E(ELEC)=-17002.909 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=53.446 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.190 E(kin)=44.936 temperature=3.087 | | Etotal =43.898 grad(E)=0.195 E(BOND)=39.825 E(ANGL)=36.305 | | E(DIHE)=10.049 E(IMPR)=11.651 E(VDW )=32.374 E(ELEC)=50.205 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=1.837 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4398.346 E(kin)=5848.424 temperature=401.810 | | Etotal =-10246.770 grad(E)=30.947 E(BOND)=1897.946 E(ANGL)=1643.555 | | E(DIHE)=2276.892 E(IMPR)=270.268 E(VDW )=531.081 E(ELEC)=-16928.369 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=51.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.921 E(kin)=55.040 temperature=3.781 | | Etotal =148.234 grad(E)=0.305 E(BOND)=47.045 E(ANGL)=39.925 | | E(DIHE)=9.347 E(IMPR)=18.781 E(VDW )=45.732 E(ELEC)=119.551 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=5.315 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4587.124 E(kin)=5754.261 temperature=395.341 | | Etotal =-10341.386 grad(E)=31.102 E(BOND)=1901.301 E(ANGL)=1644.819 | | E(DIHE)=2294.733 E(IMPR)=254.475 E(VDW )=535.992 E(ELEC)=-17024.065 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=41.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4600.755 E(kin)=5821.146 temperature=399.936 | | Etotal =-10421.901 grad(E)=30.651 E(BOND)=1868.396 E(ANGL)=1617.459 | | E(DIHE)=2278.148 E(IMPR)=268.387 E(VDW )=489.942 E(ELEC)=-17008.562 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=55.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.147 E(kin)=43.444 temperature=2.985 | | Etotal =44.445 grad(E)=0.248 E(BOND)=38.846 E(ANGL)=33.401 | | E(DIHE)=9.656 E(IMPR)=11.581 E(VDW )=24.327 E(ELEC)=37.941 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=8.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4448.948 E(kin)=5841.604 temperature=401.342 | | Etotal =-10290.553 grad(E)=30.873 E(BOND)=1890.559 E(ANGL)=1637.031 | | E(DIHE)=2277.206 E(IMPR)=269.798 E(VDW )=520.796 E(ELEC)=-16948.417 | | E(HARM)=0.000 E(CDIH)=9.802 E(NCS )=0.000 E(NOE )=52.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.321 E(kin)=53.697 temperature=3.689 | | Etotal =150.747 grad(E)=0.319 E(BOND)=46.914 E(ANGL)=40.026 | | E(DIHE)=9.441 E(IMPR)=17.284 E(VDW )=45.098 E(ELEC)=110.838 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=6.495 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.02463 0.06765 0.04742 ang. mom. [amu A/ps] : -76287.22948-328046.41989 -14332.53934 kin. ener. [Kcal/mol] : 2.16840 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-4637.463 E(kin)=5583.257 temperature=383.592 | | Etotal =-10220.720 grad(E)=30.965 E(BOND)=1871.312 E(ANGL)=1693.683 | | E(DIHE)=2294.733 E(IMPR)=356.266 E(VDW )=535.992 E(ELEC)=-17024.065 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=41.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5109.052 E(kin)=5461.344 temperature=375.217 | | Etotal =-10570.396 grad(E)=30.607 E(BOND)=1879.855 E(ANGL)=1565.148 | | E(DIHE)=2273.077 E(IMPR)=271.117 E(VDW )=420.825 E(ELEC)=-17048.269 | | E(HARM)=0.000 E(CDIH)=9.248 E(NCS )=0.000 E(NOE )=58.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4927.700 E(kin)=5515.140 temperature=378.913 | | Etotal =-10442.840 grad(E)=30.428 E(BOND)=1869.043 E(ANGL)=1561.228 | | E(DIHE)=2273.249 E(IMPR)=302.703 E(VDW )=486.770 E(ELEC)=-17001.716 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=56.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.168 E(kin)=47.490 temperature=3.263 | | Etotal =103.538 grad(E)=0.374 E(BOND)=36.567 E(ANGL)=43.168 | | E(DIHE)=7.188 E(IMPR)=22.288 E(VDW )=35.644 E(ELEC)=48.570 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=5.870 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5293.685 E(kin)=5535.955 temperature=380.343 | | Etotal =-10829.639 grad(E)=29.833 E(BOND)=1823.731 E(ANGL)=1498.923 | | E(DIHE)=2284.453 E(IMPR)=266.651 E(VDW )=556.873 E(ELEC)=-17313.300 | | E(HARM)=0.000 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=43.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5204.556 E(kin)=5482.384 temperature=376.662 | | Etotal =-10686.940 grad(E)=30.008 E(BOND)=1835.008 E(ANGL)=1532.199 | | E(DIHE)=2285.524 E(IMPR)=262.853 E(VDW )=502.940 E(ELEC)=-17171.016 | | E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=57.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.645 E(kin)=53.759 temperature=3.693 | | Etotal =68.030 grad(E)=0.478 E(BOND)=30.079 E(ANGL)=36.529 | | E(DIHE)=9.777 E(IMPR)=7.960 E(VDW )=38.566 E(ELEC)=73.410 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=8.997 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5066.128 E(kin)=5498.762 temperature=377.787 | | Etotal =-10564.890 grad(E)=30.218 E(BOND)=1852.025 E(ANGL)=1546.714 | | E(DIHE)=2279.387 E(IMPR)=282.778 E(VDW )=494.855 E(ELEC)=-17086.366 | | E(HARM)=0.000 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=56.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.644 E(kin)=53.300 temperature=3.662 | | Etotal =150.234 grad(E)=0.478 E(BOND)=37.557 E(ANGL)=42.539 | | E(DIHE)=10.550 E(IMPR)=26.020 E(VDW )=38.003 E(ELEC)=105.070 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=7.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5386.463 E(kin)=5498.976 temperature=377.802 | | Etotal =-10885.439 grad(E)=29.186 E(BOND)=1804.226 E(ANGL)=1517.769 | | E(DIHE)=2277.763 E(IMPR)=259.085 E(VDW )=648.643 E(ELEC)=-17451.492 | | E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=47.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5377.726 E(kin)=5466.362 temperature=375.561 | | Etotal =-10844.088 grad(E)=29.764 E(BOND)=1822.444 E(ANGL)=1512.598 | | E(DIHE)=2274.724 E(IMPR)=267.041 E(VDW )=597.454 E(ELEC)=-17374.982 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=46.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.713 E(kin)=49.521 temperature=3.402 | | Etotal =52.828 grad(E)=0.511 E(BOND)=31.672 E(ANGL)=38.152 | | E(DIHE)=6.491 E(IMPR)=7.622 E(VDW )=43.791 E(ELEC)=60.209 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=2.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5169.994 E(kin)=5487.962 temperature=377.045 | | Etotal =-10657.956 grad(E)=30.067 E(BOND)=1842.165 E(ANGL)=1535.342 | | E(DIHE)=2277.833 E(IMPR)=277.532 E(VDW )=529.055 E(ELEC)=-17182.571 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=53.366 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.166 E(kin)=54.265 temperature=3.728 | | Etotal =182.482 grad(E)=0.534 E(BOND)=38.330 E(ANGL)=44.161 | | E(DIHE)=9.648 E(IMPR)=22.930 E(VDW )=62.780 E(ELEC)=164.557 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=7.931 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5534.074 E(kin)=5429.118 temperature=373.002 | | Etotal =-10963.192 grad(E)=29.490 E(BOND)=1865.219 E(ANGL)=1456.822 | | E(DIHE)=2262.676 E(IMPR)=261.521 E(VDW )=678.719 E(ELEC)=-17547.005 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=53.022 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5479.716 E(kin)=5476.703 temperature=376.272 | | Etotal =-10956.420 grad(E)=29.635 E(BOND)=1806.649 E(ANGL)=1505.496 | | E(DIHE)=2271.210 E(IMPR)=260.292 E(VDW )=670.283 E(ELEC)=-17533.665 | | E(HARM)=0.000 E(CDIH)=9.860 E(NCS )=0.000 E(NOE )=53.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.255 E(kin)=38.119 temperature=2.619 | | Etotal =49.015 grad(E)=0.342 E(BOND)=28.944 E(ANGL)=33.589 | | E(DIHE)=6.369 E(IMPR)=11.783 E(VDW )=14.316 E(ELEC)=33.140 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=7.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5247.425 E(kin)=5485.147 temperature=376.852 | | Etotal =-10732.572 grad(E)=29.959 E(BOND)=1833.286 E(ANGL)=1527.880 | | E(DIHE)=2276.177 E(IMPR)=273.222 E(VDW )=564.362 E(ELEC)=-17270.345 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=53.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.605 E(kin)=50.946 temperature=3.500 | | Etotal =205.616 grad(E)=0.527 E(BOND)=39.343 E(ANGL)=43.723 | | E(DIHE)=9.390 E(IMPR)=22.017 E(VDW )=82.140 E(ELEC)=209.037 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=7.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.02202 -0.02112 -0.02211 ang. mom. [amu A/ps] : 61755.32873-146897.61149-133669.57745 kin. ener. [Kcal/mol] : 0.41436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-5799.025 E(kin)=5045.090 temperature=346.618 | | Etotal =-10844.115 grad(E)=29.381 E(BOND)=1834.906 E(ANGL)=1501.603 | | E(DIHE)=2262.676 E(IMPR)=366.130 E(VDW )=678.719 E(ELEC)=-17547.005 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=53.022 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6142.463 E(kin)=5120.676 temperature=351.811 | | Etotal =-11263.138 grad(E)=28.623 E(BOND)=1778.490 E(ANGL)=1437.110 | | E(DIHE)=2286.111 E(IMPR)=251.068 E(VDW )=703.570 E(ELEC)=-17772.743 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=48.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5986.015 E(kin)=5137.700 temperature=352.981 | | Etotal =-11123.715 grad(E)=29.079 E(BOND)=1796.160 E(ANGL)=1450.798 | | E(DIHE)=2275.684 E(IMPR)=274.031 E(VDW )=661.773 E(ELEC)=-17639.923 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=49.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.675 E(kin)=40.205 temperature=2.762 | | Etotal =120.916 grad(E)=0.296 E(BOND)=29.682 E(ANGL)=28.593 | | E(DIHE)=6.272 E(IMPR)=23.953 E(VDW )=33.669 E(ELEC)=63.127 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=5.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6228.685 E(kin)=5168.935 temperature=355.127 | | Etotal =-11397.620 grad(E)=28.486 E(BOND)=1778.683 E(ANGL)=1373.607 | | E(DIHE)=2274.721 E(IMPR)=267.074 E(VDW )=700.294 E(ELEC)=-17845.637 | | E(HARM)=0.000 E(CDIH)=9.515 E(NCS )=0.000 E(NOE )=44.123 | | 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)=-6181.017 E(kin)=5106.217 temperature=350.818 | | Etotal =-11287.234 grad(E)=28.791 E(BOND)=1775.213 E(ANGL)=1419.867 | | E(DIHE)=2274.304 E(IMPR)=261.986 E(VDW )=688.179 E(ELEC)=-17764.147 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=49.767 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.950 E(kin)=33.432 temperature=2.297 | | Etotal =43.663 grad(E)=0.239 E(BOND)=28.311 E(ANGL)=18.580 | | E(DIHE)=4.688 E(IMPR)=9.662 E(VDW )=19.683 E(ELEC)=24.596 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=4.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6083.516 E(kin)=5121.959 temperature=351.899 | | Etotal =-11205.475 grad(E)=28.935 E(BOND)=1785.686 E(ANGL)=1435.332 | | E(DIHE)=2274.994 E(IMPR)=268.009 E(VDW )=674.976 E(ELEC)=-17702.035 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=49.807 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.722 E(kin)=40.186 temperature=2.761 | | Etotal =122.263 grad(E)=0.305 E(BOND)=30.837 E(ANGL)=28.646 | | E(DIHE)=5.580 E(IMPR)=19.231 E(VDW )=30.575 E(ELEC)=78.441 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=5.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6306.760 E(kin)=5109.152 temperature=351.019 | | Etotal =-11415.912 grad(E)=28.450 E(BOND)=1782.145 E(ANGL)=1423.771 | | E(DIHE)=2271.459 E(IMPR)=269.774 E(VDW )=730.904 E(ELEC)=-17949.181 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=50.154 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6319.332 E(kin)=5102.364 temperature=350.553 | | Etotal =-11421.696 grad(E)=28.611 E(BOND)=1754.868 E(ANGL)=1418.725 | | E(DIHE)=2271.609 E(IMPR)=258.382 E(VDW )=720.381 E(ELEC)=-17907.536 | | E(HARM)=0.000 E(CDIH)=8.537 E(NCS )=0.000 E(NOE )=53.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.203 E(kin)=36.141 temperature=2.483 | | Etotal =30.957 grad(E)=0.244 E(BOND)=26.823 E(ANGL)=24.513 | | E(DIHE)=8.563 E(IMPR)=11.818 E(VDW )=8.360 E(ELEC)=23.269 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=6.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6162.121 E(kin)=5115.427 temperature=351.451 | | Etotal =-11277.548 grad(E)=28.827 E(BOND)=1775.413 E(ANGL)=1429.797 | | E(DIHE)=2273.866 E(IMPR)=264.800 E(VDW )=690.111 E(ELEC)=-17770.535 | | E(HARM)=0.000 E(CDIH)=8.017 E(NCS )=0.000 E(NOE )=50.984 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.925 E(kin)=39.966 temperature=2.746 | | Etotal =143.785 grad(E)=0.324 E(BOND)=32.937 E(ANGL)=28.437 | | E(DIHE)=6.910 E(IMPR)=17.711 E(VDW )=33.236 E(ELEC)=116.906 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6394.863 E(kin)=5069.726 temperature=348.311 | | Etotal =-11464.588 grad(E)=28.744 E(BOND)=1783.086 E(ANGL)=1398.922 | | E(DIHE)=2297.477 E(IMPR)=237.411 E(VDW )=651.511 E(ELEC)=-17885.972 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=43.822 | | 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)=-6388.644 E(kin)=5104.802 temperature=350.721 | | Etotal =-11493.446 grad(E)=28.557 E(BOND)=1756.704 E(ANGL)=1405.879 | | E(DIHE)=2276.355 E(IMPR)=263.061 E(VDW )=655.038 E(ELEC)=-17908.267 | | E(HARM)=0.000 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=47.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.860 E(kin)=37.162 temperature=2.553 | | Etotal =44.903 grad(E)=0.286 E(BOND)=21.754 E(ANGL)=29.014 | | E(DIHE)=9.663 E(IMPR)=15.954 E(VDW )=63.326 E(ELEC)=78.260 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=2.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6218.752 E(kin)=5112.771 temperature=351.268 | | Etotal =-11331.523 grad(E)=28.759 E(BOND)=1770.736 E(ANGL)=1423.817 | | E(DIHE)=2274.488 E(IMPR)=264.365 E(VDW )=681.343 E(ELEC)=-17804.968 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=50.236 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.146 E(kin)=39.553 temperature=2.717 | | Etotal =157.319 grad(E)=0.336 E(BOND)=31.585 E(ANGL)=30.401 | | E(DIHE)=7.767 E(IMPR)=17.305 E(VDW )=45.406 E(ELEC)=123.848 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=5.269 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.00769 -0.01745 -0.03510 ang. mom. [amu A/ps] : -34960.30657 162906.20003 51007.79652 kin. ener. [Kcal/mol] : 0.46556 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-6609.876 E(kin)=4745.471 temperature=326.033 | | Etotal =-11355.347 grad(E)=28.710 E(BOND)=1753.982 E(ANGL)=1442.303 | | E(DIHE)=2297.477 E(IMPR)=332.375 E(VDW )=651.511 E(ELEC)=-17885.972 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=43.822 | | 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 614098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7085.667 E(kin)=4807.817 temperature=330.317 | | Etotal =-11893.484 grad(E)=27.940 E(BOND)=1688.523 E(ANGL)=1349.083 | | E(DIHE)=2271.581 E(IMPR)=279.671 E(VDW )=652.130 E(ELEC)=-18201.186 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=60.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6881.227 E(kin)=4790.362 temperature=329.117 | | Etotal =-11671.590 grad(E)=28.359 E(BOND)=1695.773 E(ANGL)=1372.244 | | E(DIHE)=2281.734 E(IMPR)=281.880 E(VDW )=658.845 E(ELEC)=-18023.975 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=51.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.176 E(kin)=36.362 temperature=2.498 | | Etotal =128.003 grad(E)=0.330 E(BOND)=51.162 E(ANGL)=29.587 | | E(DIHE)=8.444 E(IMPR)=14.953 E(VDW )=18.385 E(ELEC)=79.723 | | E(HARM)=0.000 E(CDIH)=3.094 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 | ------------------------------------------------------------------------------- NBONDS: found 614982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7197.173 E(kin)=4701.266 temperature=322.996 | | Etotal =-11898.439 grad(E)=28.123 E(BOND)=1674.887 E(ANGL)=1386.595 | | E(DIHE)=2272.683 E(IMPR)=228.144 E(VDW )=700.877 E(ELEC)=-18226.878 | | E(HARM)=0.000 E(CDIH)=14.896 E(NCS )=0.000 E(NOE )=50.356 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7155.307 E(kin)=4741.825 temperature=325.783 | | Etotal =-11897.132 grad(E)=27.955 E(BOND)=1661.479 E(ANGL)=1345.231 | | E(DIHE)=2277.839 E(IMPR)=247.706 E(VDW )=673.021 E(ELEC)=-18161.051 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=51.699 | | 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)=21.482 E(kin)=35.365 temperature=2.430 | | Etotal =36.384 grad(E)=0.261 E(BOND)=42.417 E(ANGL)=19.936 | | E(DIHE)=10.570 E(IMPR)=13.110 E(VDW )=11.449 E(ELEC)=34.729 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=3.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7018.267 E(kin)=4766.094 temperature=327.450 | | Etotal =-11784.361 grad(E)=28.157 E(BOND)=1678.626 E(ANGL)=1358.738 | | E(DIHE)=2279.786 E(IMPR)=264.793 E(VDW )=665.933 E(ELEC)=-18092.513 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=51.822 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.398 E(kin)=43.306 temperature=2.975 | | Etotal =146.873 grad(E)=0.359 E(BOND)=50.024 E(ANGL)=28.615 | | E(DIHE)=9.762 E(IMPR)=22.129 E(VDW )=16.875 E(ELEC)=92.078 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=4.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7286.741 E(kin)=4701.865 temperature=323.037 | | Etotal =-11988.606 grad(E)=28.116 E(BOND)=1706.010 E(ANGL)=1333.905 | | E(DIHE)=2274.154 E(IMPR)=226.348 E(VDW )=732.360 E(ELEC)=-18316.194 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=44.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7232.334 E(kin)=4742.184 temperature=325.807 | | Etotal =-11974.519 grad(E)=27.856 E(BOND)=1659.256 E(ANGL)=1348.619 | | E(DIHE)=2278.112 E(IMPR)=234.260 E(VDW )=735.683 E(ELEC)=-18294.306 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=55.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.654 E(kin)=41.192 temperature=2.830 | | Etotal =61.337 grad(E)=0.360 E(BOND)=42.501 E(ANGL)=23.085 | | E(DIHE)=6.365 E(IMPR)=10.638 E(VDW )=15.660 E(ELEC)=44.605 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=4.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7089.623 E(kin)=4758.124 temperature=326.902 | | Etotal =-11847.747 grad(E)=28.057 E(BOND)=1672.170 E(ANGL)=1355.365 | | E(DIHE)=2279.228 E(IMPR)=254.616 E(VDW )=689.183 E(ELEC)=-18159.778 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=53.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.229 E(kin)=44.078 temperature=3.028 | | Etotal =153.853 grad(E)=0.387 E(BOND)=48.515 E(ANGL)=27.318 | | E(DIHE)=8.813 E(IMPR)=23.903 E(VDW )=36.779 E(ELEC)=123.953 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=4.974 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7323.956 E(kin)=4731.122 temperature=325.047 | | Etotal =-12055.077 grad(E)=28.071 E(BOND)=1744.335 E(ANGL)=1292.079 | | E(DIHE)=2261.918 E(IMPR)=233.537 E(VDW )=744.925 E(ELEC)=-18392.579 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=49.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7264.159 E(kin)=4736.227 temperature=325.398 | | Etotal =-12000.386 grad(E)=27.773 E(BOND)=1658.196 E(ANGL)=1321.357 | | E(DIHE)=2265.761 E(IMPR)=240.112 E(VDW )=738.081 E(ELEC)=-18282.501 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=50.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.826 E(kin)=35.985 temperature=2.472 | | Etotal =49.131 grad(E)=0.218 E(BOND)=32.891 E(ANGL)=18.219 | | E(DIHE)=6.393 E(IMPR)=13.923 E(VDW )=10.104 E(ELEC)=40.199 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=4.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7133.257 E(kin)=4752.650 temperature=326.526 | | Etotal =-11885.906 grad(E)=27.986 E(BOND)=1668.676 E(ANGL)=1346.863 | | E(DIHE)=2275.862 E(IMPR)=250.990 E(VDW )=701.407 E(ELEC)=-18190.458 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=52.385 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.600 E(kin)=43.253 temperature=2.972 | | Etotal =150.748 grad(E)=0.373 E(BOND)=45.523 E(ANGL)=29.318 | | E(DIHE)=10.123 E(IMPR)=22.725 E(VDW )=38.580 E(ELEC)=121.455 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=4.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.00498 -0.00014 -0.00830 ang. mom. [amu A/ps] : 284721.57707 168730.23162 43577.19779 kin. ener. [Kcal/mol] : 0.02737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-7527.480 E(kin)=4424.974 temperature=304.014 | | Etotal =-11952.454 grad(E)=28.113 E(BOND)=1718.083 E(ANGL)=1330.471 | | E(DIHE)=2261.918 E(IMPR)=324.020 E(VDW )=744.925 E(ELEC)=-18392.579 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=49.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7967.425 E(kin)=4387.321 temperature=301.427 | | Etotal =-12354.747 grad(E)=27.037 E(BOND)=1640.059 E(ANGL)=1283.432 | | E(DIHE)=2275.121 E(IMPR)=208.180 E(VDW )=701.645 E(ELEC)=-18518.841 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=50.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7832.662 E(kin)=4419.263 temperature=303.621 | | Etotal =-12251.925 grad(E)=27.282 E(BOND)=1610.802 E(ANGL)=1297.787 | | E(DIHE)=2260.177 E(IMPR)=243.445 E(VDW )=672.351 E(ELEC)=-18394.916 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=50.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.805 E(kin)=45.245 temperature=3.108 | | Etotal =93.468 grad(E)=0.209 E(BOND)=35.899 E(ANGL)=20.574 | | E(DIHE)=7.787 E(IMPR)=21.077 E(VDW )=26.294 E(ELEC)=49.915 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=4.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8066.098 E(kin)=4402.111 temperature=302.443 | | Etotal =-12468.209 grad(E)=26.919 E(BOND)=1632.126 E(ANGL)=1232.553 | | E(DIHE)=2287.291 E(IMPR)=220.349 E(VDW )=777.372 E(ELEC)=-18679.579 | | E(HARM)=0.000 E(CDIH)=9.145 E(NCS )=0.000 E(NOE )=52.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8008.935 E(kin)=4378.788 temperature=300.841 | | Etotal =-12387.723 grad(E)=27.037 E(BOND)=1589.988 E(ANGL)=1256.930 | | E(DIHE)=2280.267 E(IMPR)=222.040 E(VDW )=733.765 E(ELEC)=-18530.459 | | E(HARM)=0.000 E(CDIH)=7.345 E(NCS )=0.000 E(NOE )=52.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.485 E(kin)=27.814 temperature=1.911 | | Etotal =42.086 grad(E)=0.162 E(BOND)=32.611 E(ANGL)=22.222 | | E(DIHE)=6.536 E(IMPR)=7.830 E(VDW )=38.946 E(ELEC)=63.937 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=4.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7920.798 E(kin)=4399.026 temperature=302.231 | | Etotal =-12319.824 grad(E)=27.160 E(BOND)=1600.395 E(ANGL)=1277.358 | | E(DIHE)=2270.222 E(IMPR)=232.743 E(VDW )=703.058 E(ELEC)=-18462.688 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=51.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.446 E(kin)=42.660 temperature=2.931 | | Etotal =99.318 grad(E)=0.224 E(BOND)=35.839 E(ANGL)=29.595 | | E(DIHE)=12.352 E(IMPR)=19.166 E(VDW )=45.244 E(ELEC)=88.785 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8209.176 E(kin)=4366.998 temperature=300.030 | | Etotal =-12576.173 grad(E)=26.787 E(BOND)=1634.136 E(ANGL)=1193.908 | | E(DIHE)=2264.860 E(IMPR)=220.227 E(VDW )=822.781 E(ELEC)=-18778.875 | | E(HARM)=0.000 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=57.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8151.647 E(kin)=4383.694 temperature=301.178 | | Etotal =-12535.341 grad(E)=26.829 E(BOND)=1588.699 E(ANGL)=1232.335 | | E(DIHE)=2268.709 E(IMPR)=223.574 E(VDW )=790.571 E(ELEC)=-18697.952 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=51.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.835 E(kin)=23.836 temperature=1.638 | | Etotal =31.948 grad(E)=0.143 E(BOND)=39.050 E(ANGL)=18.112 | | E(DIHE)=7.286 E(IMPR)=7.865 E(VDW )=16.383 E(ELEC)=39.288 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=6.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7997.748 E(kin)=4393.915 temperature=301.880 | | Etotal =-12391.663 grad(E)=27.049 E(BOND)=1596.497 E(ANGL)=1262.350 | | E(DIHE)=2269.718 E(IMPR)=229.686 E(VDW )=732.229 E(ELEC)=-18541.109 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=51.592 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.686 E(kin)=38.143 temperature=2.621 | | Etotal =131.293 grad(E)=0.254 E(BOND)=37.350 E(ANGL)=33.819 | | E(DIHE)=10.951 E(IMPR)=16.858 E(VDW )=56.178 E(ELEC)=134.423 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8312.343 E(kin)=4374.178 temperature=300.524 | | Etotal =-12686.521 grad(E)=26.375 E(BOND)=1581.466 E(ANGL)=1183.885 | | E(DIHE)=2277.346 E(IMPR)=243.068 E(VDW )=783.103 E(ELEC)=-18802.260 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=40.441 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8276.001 E(kin)=4378.951 temperature=300.852 | | Etotal =-12654.952 grad(E)=26.584 E(BOND)=1565.792 E(ANGL)=1216.670 | | E(DIHE)=2272.467 E(IMPR)=224.052 E(VDW )=800.184 E(ELEC)=-18791.172 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=48.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.270 E(kin)=28.574 temperature=1.963 | | Etotal =48.556 grad(E)=0.160 E(BOND)=33.646 E(ANGL)=21.741 | | E(DIHE)=5.905 E(IMPR)=9.431 E(VDW )=32.141 E(ELEC)=36.221 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=5.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8067.311 E(kin)=4390.174 temperature=301.623 | | Etotal =-12457.485 grad(E)=26.933 E(BOND)=1588.820 E(ANGL)=1250.930 | | E(DIHE)=2270.405 E(IMPR)=228.278 E(VDW )=749.218 E(ELEC)=-18603.625 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=50.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.747 E(kin)=36.569 temperature=2.512 | | Etotal =162.836 grad(E)=0.309 E(BOND)=38.808 E(ANGL)=36.976 | | E(DIHE)=10.004 E(IMPR)=15.535 E(VDW )=59.086 E(ELEC)=160.015 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=5.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.03089 0.03113 0.04947 ang. mom. [amu A/ps] : 260643.02341 -11005.34389 -56861.45563 kin. ener. [Kcal/mol] : 1.27531 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-8634.123 E(kin)=3967.343 temperature=272.573 | | Etotal =-12601.466 grad(E)=26.547 E(BOND)=1557.383 E(ANGL)=1221.047 | | E(DIHE)=2277.346 E(IMPR)=315.044 E(VDW )=783.103 E(ELEC)=-18802.260 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=40.441 | | 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 625445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8949.548 E(kin)=4030.968 temperature=276.944 | | Etotal =-12980.516 grad(E)=25.684 E(BOND)=1522.059 E(ANGL)=1141.373 | | E(DIHE)=2264.168 E(IMPR)=220.834 E(VDW )=854.475 E(ELEC)=-19042.558 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=53.132 | | 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)=-8775.998 E(kin)=4042.753 temperature=277.754 | | Etotal =-12818.751 grad(E)=25.938 E(BOND)=1517.874 E(ANGL)=1185.618 | | E(DIHE)=2268.973 E(IMPR)=228.614 E(VDW )=806.599 E(ELEC)=-18882.474 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=49.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.493 E(kin)=34.432 temperature=2.366 | | Etotal =122.286 grad(E)=0.273 E(BOND)=30.888 E(ANGL)=25.403 | | E(DIHE)=7.352 E(IMPR)=16.521 E(VDW )=42.718 E(ELEC)=117.772 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=3.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8996.706 E(kin)=4044.168 temperature=277.851 | | Etotal =-13040.874 grad(E)=25.603 E(BOND)=1492.476 E(ANGL)=1165.804 | | E(DIHE)=2262.919 E(IMPR)=207.671 E(VDW )=887.427 E(ELEC)=-19109.804 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=46.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8967.561 E(kin)=4008.555 temperature=275.404 | | Etotal =-12976.116 grad(E)=25.657 E(BOND)=1501.464 E(ANGL)=1157.346 | | E(DIHE)=2262.754 E(IMPR)=222.196 E(VDW )=865.273 E(ELEC)=-19043.002 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=52.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.272 E(kin)=28.488 temperature=1.957 | | Etotal =32.610 grad(E)=0.126 E(BOND)=34.559 E(ANGL)=19.199 | | E(DIHE)=6.426 E(IMPR)=12.732 E(VDW )=39.125 E(ELEC)=51.271 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=2.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8871.779 E(kin)=4025.654 temperature=276.579 | | Etotal =-12897.434 grad(E)=25.798 E(BOND)=1509.669 E(ANGL)=1171.482 | | E(DIHE)=2265.863 E(IMPR)=225.405 E(VDW )=835.936 E(ELEC)=-18962.738 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=50.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.486 E(kin)=35.930 temperature=2.469 | | Etotal =119.162 grad(E)=0.255 E(BOND)=33.786 E(ANGL)=26.585 | | E(DIHE)=7.573 E(IMPR)=15.094 E(VDW )=50.383 E(ELEC)=121.210 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9009.534 E(kin)=3976.965 temperature=273.234 | | Etotal =-12986.499 grad(E)=25.898 E(BOND)=1523.924 E(ANGL)=1178.467 | | E(DIHE)=2247.346 E(IMPR)=224.646 E(VDW )=828.759 E(ELEC)=-19051.511 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=56.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9017.059 E(kin)=4003.425 temperature=275.052 | | Etotal =-13020.485 grad(E)=25.580 E(BOND)=1491.203 E(ANGL)=1158.941 | | E(DIHE)=2263.512 E(IMPR)=210.560 E(VDW )=839.031 E(ELEC)=-19038.273 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=47.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.639 E(kin)=24.718 temperature=1.698 | | Etotal =25.527 grad(E)=0.163 E(BOND)=28.627 E(ANGL)=19.414 | | E(DIHE)=6.691 E(IMPR)=11.781 E(VDW )=21.763 E(ELEC)=37.641 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=3.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8920.206 E(kin)=4018.245 temperature=276.070 | | Etotal =-12938.451 grad(E)=25.725 E(BOND)=1503.514 E(ANGL)=1167.302 | | E(DIHE)=2265.080 E(IMPR)=220.457 E(VDW )=836.968 E(ELEC)=-18987.917 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=49.525 | | 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 150 steps ----------------------- | E(kin)+E(total)=123.423 E(kin)=34.265 temperature=2.354 | | Etotal =114.229 grad(E)=0.251 E(BOND)=33.316 E(ANGL)=25.135 | | E(DIHE)=7.374 E(IMPR)=15.720 E(VDW )=43.039 E(ELEC)=107.400 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=3.887 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9096.918 E(kin)=4037.823 temperature=277.415 | | Etotal =-13134.742 grad(E)=25.236 E(BOND)=1500.895 E(ANGL)=1133.542 | | E(DIHE)=2258.323 E(IMPR)=237.399 E(VDW )=994.133 E(ELEC)=-19317.025 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=52.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9057.269 E(kin)=4013.685 temperature=275.756 | | Etotal =-13070.954 grad(E)=25.545 E(BOND)=1490.646 E(ANGL)=1153.049 | | E(DIHE)=2250.640 E(IMPR)=224.730 E(VDW )=917.077 E(ELEC)=-19164.533 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=50.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.701 E(kin)=26.470 temperature=1.819 | | Etotal =36.453 grad(E)=0.264 E(BOND)=34.660 E(ANGL)=24.909 | | E(DIHE)=4.374 E(IMPR)=11.356 E(VDW )=53.990 E(ELEC)=74.919 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=5.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8954.472 E(kin)=4017.105 temperature=275.991 | | Etotal =-12971.576 grad(E)=25.680 E(BOND)=1500.297 E(ANGL)=1163.738 | | E(DIHE)=2261.470 E(IMPR)=221.525 E(VDW )=856.995 E(ELEC)=-19032.071 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=49.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.986 E(kin)=32.552 temperature=2.236 | | Etotal =115.803 grad(E)=0.266 E(BOND)=34.115 E(ANGL)=25.827 | | E(DIHE)=9.201 E(IMPR)=14.866 E(VDW )=57.630 E(ELEC)=126.107 | | E(HARM)=0.000 E(CDIH)=2.156 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.00621 -0.02148 0.02106 ang. mom. [amu A/ps] :-181358.86926-134434.37594 13743.87298 kin. ener. [Kcal/mol] : 0.27518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-9377.947 E(kin)=3671.095 temperature=252.219 | | Etotal =-13049.042 grad(E)=25.541 E(BOND)=1479.348 E(ANGL)=1169.445 | | E(DIHE)=2258.323 E(IMPR)=308.742 E(VDW )=994.133 E(ELEC)=-19317.025 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=52.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9835.537 E(kin)=3685.327 temperature=253.197 | | Etotal =-13520.864 grad(E)=24.378 E(BOND)=1449.400 E(ANGL)=1051.716 | | E(DIHE)=2265.216 E(IMPR)=211.994 E(VDW )=942.839 E(ELEC)=-19511.022 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=63.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9649.720 E(kin)=3694.804 temperature=253.848 | | Etotal =-13344.524 grad(E)=24.876 E(BOND)=1425.796 E(ANGL)=1099.569 | | E(DIHE)=2263.709 E(IMPR)=225.655 E(VDW )=949.235 E(ELEC)=-19368.585 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=54.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.925 E(kin)=34.923 temperature=2.399 | | Etotal =115.780 grad(E)=0.256 E(BOND)=34.617 E(ANGL)=22.150 | | E(DIHE)=6.996 E(IMPR)=15.295 E(VDW )=25.269 E(ELEC)=69.422 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=6.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9922.006 E(kin)=3653.101 temperature=250.983 | | Etotal =-13575.107 grad(E)=24.278 E(BOND)=1423.853 E(ANGL)=995.628 | | E(DIHE)=2262.407 E(IMPR)=242.770 E(VDW )=924.074 E(ELEC)=-19488.916 | | E(HARM)=0.000 E(CDIH)=10.538 E(NCS )=0.000 E(NOE )=54.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9880.684 E(kin)=3648.515 temperature=250.668 | | Etotal =-13529.200 grad(E)=24.523 E(BOND)=1402.102 E(ANGL)=1063.945 | | E(DIHE)=2270.089 E(IMPR)=206.623 E(VDW )=947.131 E(ELEC)=-19478.422 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=53.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.964 E(kin)=30.189 temperature=2.074 | | Etotal =33.706 grad(E)=0.197 E(BOND)=36.331 E(ANGL)=23.297 | | E(DIHE)=4.029 E(IMPR)=11.363 E(VDW )=18.687 E(ELEC)=30.400 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=2.377 | | 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)=-9765.202 E(kin)=3671.660 temperature=252.258 | | Etotal =-13436.862 grad(E)=24.699 E(BOND)=1413.949 E(ANGL)=1081.757 | | E(DIHE)=2266.899 E(IMPR)=216.139 E(VDW )=948.183 E(ELEC)=-19423.504 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=53.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.122 E(kin)=40.015 temperature=2.749 | | Etotal =125.685 grad(E)=0.289 E(BOND)=37.410 E(ANGL)=28.878 | | E(DIHE)=6.540 E(IMPR)=16.495 E(VDW )=22.248 E(ELEC)=76.732 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=4.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9987.607 E(kin)=3666.371 temperature=251.895 | | Etotal =-13653.978 grad(E)=23.889 E(BOND)=1379.839 E(ANGL)=1038.671 | | E(DIHE)=2257.186 E(IMPR)=220.631 E(VDW )=1028.072 E(ELEC)=-19633.923 | | E(HARM)=0.000 E(CDIH)=7.289 E(NCS )=0.000 E(NOE )=48.256 | | 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)=-9965.869 E(kin)=3646.933 temperature=250.559 | | Etotal =-13612.802 grad(E)=24.345 E(BOND)=1392.587 E(ANGL)=1060.021 | | E(DIHE)=2255.752 E(IMPR)=222.367 E(VDW )=1004.036 E(ELEC)=-19604.810 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=51.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.607 E(kin)=31.980 temperature=2.197 | | Etotal =46.496 grad(E)=0.270 E(BOND)=31.935 E(ANGL)=21.304 | | E(DIHE)=5.860 E(IMPR)=11.648 E(VDW )=42.184 E(ELEC)=67.591 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=2.432 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9832.091 E(kin)=3663.417 temperature=251.692 | | Etotal =-13495.508 grad(E)=24.581 E(BOND)=1406.828 E(ANGL)=1074.512 | | E(DIHE)=2263.184 E(IMPR)=218.215 E(VDW )=966.801 E(ELEC)=-19483.939 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=53.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.789 E(kin)=39.297 temperature=2.700 | | Etotal =134.650 grad(E)=0.328 E(BOND)=37.072 E(ANGL)=28.500 | | E(DIHE)=8.220 E(IMPR)=15.337 E(VDW )=40.204 E(ELEC)=112.929 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10012.843 E(kin)=3596.371 temperature=247.085 | | Etotal =-13609.214 grad(E)=24.374 E(BOND)=1430.933 E(ANGL)=1069.021 | | E(DIHE)=2261.330 E(IMPR)=215.150 E(VDW )=1013.101 E(ELEC)=-19654.048 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=47.992 | | 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)=-10004.514 E(kin)=3640.944 temperature=250.148 | | Etotal =-13645.458 grad(E)=24.285 E(BOND)=1396.183 E(ANGL)=1063.567 | | E(DIHE)=2259.114 E(IMPR)=217.486 E(VDW )=1020.841 E(ELEC)=-19654.235 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=45.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.994 E(kin)=26.049 temperature=1.790 | | Etotal =28.576 grad(E)=0.283 E(BOND)=36.456 E(ANGL)=22.216 | | E(DIHE)=3.587 E(IMPR)=7.245 E(VDW )=14.393 E(ELEC)=36.609 | | E(HARM)=0.000 E(CDIH)=2.105 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)=-9875.197 E(kin)=3657.799 temperature=251.306 | | Etotal =-13532.996 grad(E)=24.507 E(BOND)=1404.167 E(ANGL)=1071.775 | | E(DIHE)=2262.166 E(IMPR)=218.033 E(VDW )=980.311 E(ELEC)=-19526.513 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=51.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.356 E(kin)=37.716 temperature=2.591 | | Etotal =134.232 grad(E)=0.342 E(BOND)=37.206 E(ANGL)=27.478 | | E(DIHE)=7.550 E(IMPR)=13.771 E(VDW )=42.563 E(ELEC)=123.844 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=4.976 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.01573 0.00116 -0.02569 ang. mom. [amu A/ps] : -10789.29011-272593.20279 31657.50249 kin. ener. [Kcal/mol] : 0.26518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-10240.425 E(kin)=3289.814 temperature=226.024 | | Etotal =-13530.239 grad(E)=24.792 E(BOND)=1409.991 E(ANGL)=1105.453 | | E(DIHE)=2261.330 E(IMPR)=278.636 E(VDW )=1013.101 E(ELEC)=-19654.048 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=47.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10700.932 E(kin)=3298.663 temperature=226.632 | | Etotal =-13999.595 grad(E)=23.575 E(BOND)=1371.678 E(ANGL)=964.002 | | E(DIHE)=2255.473 E(IMPR)=218.836 E(VDW )=1014.886 E(ELEC)=-19891.712 | | E(HARM)=0.000 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=59.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10515.794 E(kin)=3331.049 temperature=228.857 | | Etotal =-13846.843 grad(E)=23.978 E(BOND)=1362.380 E(ANGL)=1016.951 | | E(DIHE)=2255.178 E(IMPR)=224.571 E(VDW )=983.653 E(ELEC)=-19748.326 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=50.803 | | 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)=131.062 E(kin)=32.155 temperature=2.209 | | Etotal =111.910 grad(E)=0.279 E(BOND)=31.260 E(ANGL)=28.709 | | E(DIHE)=4.639 E(IMPR)=11.020 E(VDW )=18.754 E(ELEC)=83.222 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=4.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10803.549 E(kin)=3292.405 temperature=226.202 | | Etotal =-14095.954 grad(E)=23.395 E(BOND)=1361.592 E(ANGL)=954.392 | | E(DIHE)=2261.602 E(IMPR)=194.287 E(VDW )=1126.433 E(ELEC)=-20054.810 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=54.525 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10766.575 E(kin)=3287.295 temperature=225.851 | | Etotal =-14053.870 grad(E)=23.549 E(BOND)=1342.134 E(ANGL)=985.624 | | E(DIHE)=2256.208 E(IMPR)=203.842 E(VDW )=1064.920 E(ELEC)=-19963.258 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=51.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.830 E(kin)=19.330 temperature=1.328 | | Etotal =41.490 grad(E)=0.135 E(BOND)=24.158 E(ANGL)=20.728 | | E(DIHE)=6.717 E(IMPR)=7.730 E(VDW )=25.946 E(ELEC)=52.678 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=3.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10641.185 E(kin)=3309.172 temperature=227.354 | | Etotal =-13950.357 grad(E)=23.763 E(BOND)=1352.257 E(ANGL)=1001.287 | | E(DIHE)=2255.693 E(IMPR)=214.206 E(VDW )=1024.286 E(ELEC)=-19855.792 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=50.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.702 E(kin)=34.386 temperature=2.362 | | Etotal =133.558 grad(E)=0.307 E(BOND)=29.713 E(ANGL)=29.534 | | E(DIHE)=5.795 E(IMPR)=14.072 E(VDW )=46.514 E(ELEC)=128.060 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=4.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10868.820 E(kin)=3274.356 temperature=224.962 | | Etotal =-14143.176 grad(E)=23.450 E(BOND)=1349.231 E(ANGL)=974.456 | | E(DIHE)=2265.548 E(IMPR)=197.505 E(VDW )=1160.707 E(ELEC)=-20152.436 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=54.986 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10847.988 E(kin)=3282.701 temperature=225.535 | | Etotal =-14130.689 grad(E)=23.388 E(BOND)=1339.249 E(ANGL)=957.834 | | E(DIHE)=2265.388 E(IMPR)=195.569 E(VDW )=1129.043 E(ELEC)=-20075.276 | | E(HARM)=0.000 E(CDIH)=7.260 E(NCS )=0.000 E(NOE )=50.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.843 E(kin)=17.062 temperature=1.172 | | Etotal =18.071 grad(E)=0.154 E(BOND)=24.536 E(ANGL)=14.746 | | E(DIHE)=6.122 E(IMPR)=7.841 E(VDW )=9.553 E(ELEC)=32.574 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=3.275 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10710.119 E(kin)=3300.348 temperature=226.747 | | Etotal =-14010.467 grad(E)=23.638 E(BOND)=1347.921 E(ANGL)=986.803 | | E(DIHE)=2258.925 E(IMPR)=207.994 E(VDW )=1059.205 E(ELEC)=-19928.953 | | E(HARM)=0.000 E(CDIH)=6.928 E(NCS )=0.000 E(NOE )=50.711 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.414 E(kin)=32.265 temperature=2.217 | | Etotal =138.662 grad(E)=0.319 E(BOND)=28.755 E(ANGL)=32.766 | | E(DIHE)=7.468 E(IMPR)=15.156 E(VDW )=62.542 E(ELEC)=148.296 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10891.348 E(kin)=3282.648 temperature=225.531 | | Etotal =-14173.996 grad(E)=23.318 E(BOND)=1344.720 E(ANGL)=958.931 | | E(DIHE)=2242.173 E(IMPR)=223.349 E(VDW )=1177.167 E(ELEC)=-20174.248 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=48.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10891.834 E(kin)=3278.101 temperature=225.219 | | Etotal =-14169.935 grad(E)=23.285 E(BOND)=1337.051 E(ANGL)=960.756 | | E(DIHE)=2255.884 E(IMPR)=201.738 E(VDW )=1157.116 E(ELEC)=-20137.437 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=51.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.561 E(kin)=19.348 temperature=1.329 | | Etotal =19.586 grad(E)=0.144 E(BOND)=23.624 E(ANGL)=11.228 | | E(DIHE)=8.496 E(IMPR)=6.913 E(VDW )=14.592 E(ELEC)=23.910 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=5.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10755.548 E(kin)=3294.786 temperature=226.365 | | Etotal =-14050.334 grad(E)=23.550 E(BOND)=1345.203 E(ANGL)=980.291 | | E(DIHE)=2258.165 E(IMPR)=206.430 E(VDW )=1083.683 E(ELEC)=-19981.074 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=50.804 | | 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)=161.272 E(kin)=31.099 temperature=2.137 | | Etotal =138.868 grad(E)=0.324 E(BOND)=27.961 E(ANGL)=31.047 | | E(DIHE)=7.849 E(IMPR)=13.841 E(VDW )=69.169 E(ELEC)=157.437 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=4.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.01724 0.00849 0.00964 ang. mom. [amu A/ps] : 77615.64254 134891.74551 -27707.10887 kin. ener. [Kcal/mol] : 0.13486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-11260.136 E(kin)=2883.422 temperature=198.103 | | Etotal =-14143.558 grad(E)=23.426 E(BOND)=1325.210 E(ANGL)=991.330 | | E(DIHE)=2242.173 E(IMPR)=240.897 E(VDW )=1177.167 E(ELEC)=-20174.248 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=48.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11631.123 E(kin)=2938.755 temperature=201.904 | | Etotal =-14569.878 grad(E)=22.213 E(BOND)=1268.161 E(ANGL)=869.389 | | E(DIHE)=2269.690 E(IMPR)=183.770 E(VDW )=1174.035 E(ELEC)=-20396.916 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=57.575 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11469.247 E(kin)=2957.082 temperature=203.164 | | Etotal =-14426.329 grad(E)=22.478 E(BOND)=1284.564 E(ANGL)=902.907 | | E(DIHE)=2260.602 E(IMPR)=198.639 E(VDW )=1168.183 E(ELEC)=-20302.520 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=56.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.500 E(kin)=21.489 temperature=1.476 | | Etotal =108.064 grad(E)=0.273 E(BOND)=29.317 E(ANGL)=27.193 | | E(DIHE)=6.980 E(IMPR)=9.179 E(VDW )=10.697 E(ELEC)=84.516 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=2.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11739.596 E(kin)=2901.377 temperature=199.336 | | Etotal =-14640.972 grad(E)=21.873 E(BOND)=1261.721 E(ANGL)=856.605 | | E(DIHE)=2254.931 E(IMPR)=173.885 E(VDW )=1215.839 E(ELEC)=-20475.124 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=63.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11694.621 E(kin)=2923.278 temperature=200.841 | | Etotal =-14617.899 grad(E)=22.059 E(BOND)=1263.337 E(ANGL)=872.959 | | E(DIHE)=2261.851 E(IMPR)=183.271 E(VDW )=1194.226 E(ELEC)=-20455.166 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=54.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.643 E(kin)=18.570 temperature=1.276 | | Etotal =30.413 grad(E)=0.157 E(BOND)=20.636 E(ANGL)=13.052 | | E(DIHE)=4.660 E(IMPR)=6.629 E(VDW )=14.861 E(ELEC)=29.693 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=6.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11581.934 E(kin)=2940.180 temperature=202.002 | | Etotal =-14522.114 grad(E)=22.268 E(BOND)=1273.951 E(ANGL)=887.933 | | E(DIHE)=2261.226 E(IMPR)=190.955 E(VDW )=1181.204 E(ELEC)=-20378.843 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=55.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.566 E(kin)=26.248 temperature=1.803 | | Etotal =124.403 grad(E)=0.306 E(BOND)=27.483 E(ANGL)=26.060 | | E(DIHE)=5.967 E(IMPR)=11.097 E(VDW )=18.363 E(ELEC)=99.184 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=5.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11734.586 E(kin)=2924.839 temperature=200.948 | | Etotal =-14659.425 grad(E)=22.030 E(BOND)=1273.946 E(ANGL)=887.229 | | E(DIHE)=2261.105 E(IMPR)=175.945 E(VDW )=1189.578 E(ELEC)=-20516.742 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=63.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11734.486 E(kin)=2911.211 temperature=200.012 | | Etotal =-14645.697 grad(E)=22.013 E(BOND)=1263.920 E(ANGL)=889.583 | | E(DIHE)=2259.809 E(IMPR)=179.036 E(VDW )=1220.128 E(ELEC)=-20514.401 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=51.418 | | 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)=9.761 E(kin)=20.973 temperature=1.441 | | Etotal =21.228 grad(E)=0.120 E(BOND)=23.542 E(ANGL)=14.971 | | E(DIHE)=5.149 E(IMPR)=4.384 E(VDW )=13.870 E(ELEC)=23.395 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=5.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11632.785 E(kin)=2930.524 temperature=201.339 | | Etotal =-14563.308 grad(E)=22.183 E(BOND)=1270.607 E(ANGL)=888.483 | | E(DIHE)=2260.754 E(IMPR)=186.982 E(VDW )=1194.179 E(ELEC)=-20424.029 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=54.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.250 E(kin)=28.150 temperature=1.934 | | Etotal =117.735 grad(E)=0.286 E(BOND)=26.658 E(ANGL)=22.980 | | E(DIHE)=5.746 E(IMPR)=10.958 E(VDW )=25.012 E(ELEC)=104.040 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=5.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11727.628 E(kin)=2910.143 temperature=199.939 | | Etotal =-14637.770 grad(E)=21.952 E(BOND)=1256.941 E(ANGL)=878.279 | | E(DIHE)=2253.175 E(IMPR)=207.392 E(VDW )=1231.133 E(ELEC)=-20514.979 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=46.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11740.733 E(kin)=2909.749 temperature=199.912 | | Etotal =-14650.482 grad(E)=22.017 E(BOND)=1260.876 E(ANGL)=875.150 | | E(DIHE)=2261.617 E(IMPR)=189.441 E(VDW )=1183.450 E(ELEC)=-20485.788 | | E(HARM)=0.000 E(CDIH)=7.493 E(NCS )=0.000 E(NOE )=57.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.409 E(kin)=17.665 temperature=1.214 | | Etotal =20.976 grad(E)=0.180 E(BOND)=15.861 E(ANGL)=12.888 | | E(DIHE)=5.996 E(IMPR)=11.285 E(VDW )=27.288 E(ELEC)=24.349 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11659.772 E(kin)=2925.330 temperature=200.982 | | Etotal =-14585.102 grad(E)=22.142 E(BOND)=1268.174 E(ANGL)=885.150 | | E(DIHE)=2260.970 E(IMPR)=187.597 E(VDW )=1191.497 E(ELEC)=-20439.469 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=54.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.045 E(kin)=27.445 temperature=1.886 | | Etotal =109.230 grad(E)=0.273 E(BOND)=24.771 E(ANGL)=21.701 | | E(DIHE)=5.822 E(IMPR)=11.092 E(VDW )=26.018 E(ELEC)=94.772 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.00388 0.01127 -0.00251 ang. mom. [amu A/ps] : -62379.21884 60003.44429 83632.18464 kin. ener. [Kcal/mol] : 0.04328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-12112.345 E(kin)=2501.987 temperature=171.897 | | Etotal =-14614.332 grad(E)=22.021 E(BOND)=1238.751 E(ANGL)=909.970 | | E(DIHE)=2253.175 E(IMPR)=217.330 E(VDW )=1231.133 E(ELEC)=-20514.979 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=46.315 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12519.188 E(kin)=2582.618 temperature=177.436 | | Etotal =-15101.806 grad(E)=20.660 E(BOND)=1158.480 E(ANGL)=775.981 | | E(DIHE)=2253.194 E(IMPR)=183.465 E(VDW )=1213.881 E(ELEC)=-20746.042 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=53.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12332.805 E(kin)=2598.281 temperature=178.512 | | Etotal =-14931.086 grad(E)=21.184 E(BOND)=1192.988 E(ANGL)=828.333 | | E(DIHE)=2253.190 E(IMPR)=184.467 E(VDW )=1186.040 E(ELEC)=-20634.488 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=52.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.456 E(kin)=27.853 temperature=1.914 | | Etotal =121.377 grad(E)=0.357 E(BOND)=26.628 E(ANGL)=29.546 | | E(DIHE)=4.163 E(IMPR)=9.893 E(VDW )=20.661 E(ELEC)=65.438 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=3.042 | | 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 646498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12627.069 E(kin)=2587.250 temperature=177.755 | | Etotal =-15214.319 grad(E)=20.410 E(BOND)=1165.345 E(ANGL)=764.388 | | E(DIHE)=2247.729 E(IMPR)=169.920 E(VDW )=1330.026 E(ELEC)=-20946.875 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=51.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12559.071 E(kin)=2560.404 temperature=175.910 | | Etotal =-15119.474 grad(E)=20.734 E(BOND)=1174.772 E(ANGL)=802.162 | | E(DIHE)=2250.312 E(IMPR)=173.320 E(VDW )=1295.726 E(ELEC)=-20868.659 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=48.497 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.795 E(kin)=18.796 temperature=1.291 | | Etotal =43.693 grad(E)=0.158 E(BOND)=15.528 E(ANGL)=15.925 | | E(DIHE)=4.099 E(IMPR)=5.062 E(VDW )=24.120 E(ELEC)=50.816 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12445.938 E(kin)=2579.342 temperature=177.211 | | Etotal =-15025.280 grad(E)=20.959 E(BOND)=1183.880 E(ANGL)=815.248 | | E(DIHE)=2251.751 E(IMPR)=178.893 E(VDW )=1240.883 E(ELEC)=-20751.574 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=50.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.039 E(kin)=30.384 temperature=2.088 | | Etotal =131.123 grad(E)=0.356 E(BOND)=23.623 E(ANGL)=27.102 | | E(DIHE)=4.374 E(IMPR)=9.634 E(VDW )=59.263 E(ELEC)=130.925 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=4.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12622.769 E(kin)=2543.676 temperature=174.761 | | Etotal =-15166.445 grad(E)=20.576 E(BOND)=1163.365 E(ANGL)=805.834 | | E(DIHE)=2252.911 E(IMPR)=167.129 E(VDW )=1351.185 E(ELEC)=-20972.627 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=59.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12639.472 E(kin)=2545.685 temperature=174.899 | | Etotal =-15185.157 grad(E)=20.589 E(BOND)=1170.140 E(ANGL)=786.394 | | E(DIHE)=2254.811 E(IMPR)=168.829 E(VDW )=1347.086 E(ELEC)=-20969.036 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=50.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.881 E(kin)=16.490 temperature=1.133 | | Etotal =19.693 grad(E)=0.116 E(BOND)=12.253 E(ANGL)=13.291 | | E(DIHE)=2.297 E(IMPR)=7.723 E(VDW )=12.984 E(ELEC)=19.439 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=4.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12510.449 E(kin)=2568.123 temperature=176.440 | | Etotal =-15078.572 grad(E)=20.836 E(BOND)=1179.300 E(ANGL)=805.630 | | E(DIHE)=2252.771 E(IMPR)=175.539 E(VDW )=1276.284 E(ELEC)=-20824.061 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=50.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.944 E(kin)=30.949 temperature=2.126 | | Etotal =131.422 grad(E)=0.346 E(BOND)=21.541 E(ANGL)=27.084 | | E(DIHE)=4.074 E(IMPR)=10.211 E(VDW )=70.029 E(ELEC)=148.534 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=4.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12612.089 E(kin)=2575.635 temperature=176.957 | | Etotal =-15187.724 grad(E)=20.427 E(BOND)=1166.365 E(ANGL)=774.049 | | E(DIHE)=2247.994 E(IMPR)=183.318 E(VDW )=1242.850 E(ELEC)=-20855.303 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=49.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12611.902 E(kin)=2546.392 temperature=174.947 | | Etotal =-15158.294 grad(E)=20.664 E(BOND)=1165.217 E(ANGL)=797.345 | | E(DIHE)=2254.658 E(IMPR)=175.248 E(VDW )=1280.939 E(ELEC)=-20888.754 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=51.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.636 E(kin)=16.398 temperature=1.127 | | Etotal =16.539 grad(E)=0.186 E(BOND)=14.471 E(ANGL)=14.786 | | E(DIHE)=3.482 E(IMPR)=5.956 E(VDW )=28.954 E(ELEC)=32.478 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=4.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12535.812 E(kin)=2562.690 temperature=176.067 | | Etotal =-15098.503 grad(E)=20.793 E(BOND)=1175.779 E(ANGL)=803.559 | | E(DIHE)=2253.243 E(IMPR)=175.466 E(VDW )=1277.448 E(ELEC)=-20840.234 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=50.729 | | E(COUP)=0.000 E(CARB)=0.000 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)=137.935 E(kin)=29.566 temperature=2.031 | | Etotal =119.221 grad(E)=0.322 E(BOND)=20.918 E(ANGL)=24.854 | | E(DIHE)=4.018 E(IMPR)=9.332 E(VDW )=62.383 E(ELEC)=132.647 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=4.432 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.00901 0.00961 0.01612 ang. mom. [amu A/ps] : 87953.18156 61754.48143 -61095.71030 kin. ener. [Kcal/mol] : 0.12651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-12939.334 E(kin)=2220.107 temperature=152.530 | | Etotal =-15159.441 grad(E)=20.570 E(BOND)=1157.736 E(ANGL)=801.976 | | E(DIHE)=2247.994 E(IMPR)=192.302 E(VDW )=1242.850 E(ELEC)=-20855.303 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=49.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13329.077 E(kin)=2208.505 temperature=151.733 | | Etotal =-15537.582 grad(E)=19.288 E(BOND)=1108.305 E(ANGL)=705.491 | | E(DIHE)=2250.220 E(IMPR)=150.566 E(VDW )=1326.798 E(ELEC)=-21136.978 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=53.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13177.492 E(kin)=2230.362 temperature=153.235 | | Etotal =-15407.854 grad(E)=19.697 E(BOND)=1115.924 E(ANGL)=736.278 | | E(DIHE)=2249.640 E(IMPR)=166.286 E(VDW )=1231.030 E(ELEC)=-20961.719 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=49.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.336 E(kin)=22.356 temperature=1.536 | | Etotal =100.132 grad(E)=0.268 E(BOND)=19.284 E(ANGL)=21.660 | | E(DIHE)=2.895 E(IMPR)=8.076 E(VDW )=38.161 E(ELEC)=86.394 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=1.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13416.014 E(kin)=2183.063 temperature=149.985 | | Etotal =-15599.077 grad(E)=19.167 E(BOND)=1119.202 E(ANGL)=706.329 | | E(DIHE)=2252.745 E(IMPR)=162.514 E(VDW )=1425.796 E(ELEC)=-21325.279 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=53.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13374.604 E(kin)=2193.543 temperature=150.705 | | Etotal =-15568.146 grad(E)=19.269 E(BOND)=1098.013 E(ANGL)=698.105 | | E(DIHE)=2255.419 E(IMPR)=160.064 E(VDW )=1366.689 E(ELEC)=-21202.043 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=50.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.231 E(kin)=14.856 temperature=1.021 | | Etotal =24.771 grad(E)=0.144 E(BOND)=14.843 E(ANGL)=10.676 | | E(DIHE)=2.714 E(IMPR)=6.204 E(VDW )=23.170 E(ELEC)=46.835 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13276.048 E(kin)=2211.952 temperature=151.970 | | Etotal =-15488.000 grad(E)=19.483 E(BOND)=1106.969 E(ANGL)=717.192 | | E(DIHE)=2252.529 E(IMPR)=163.175 E(VDW )=1298.860 E(ELEC)=-21081.881 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=50.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.702 E(kin)=26.441 temperature=1.817 | | Etotal =108.367 grad(E)=0.304 E(BOND)=19.398 E(ANGL)=25.610 | | E(DIHE)=4.028 E(IMPR)=7.844 E(VDW )=74.816 E(ELEC)=138.808 | | E(HARM)=0.000 E(CDIH)=1.451 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 650411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13446.271 E(kin)=2177.672 temperature=149.615 | | Etotal =-15623.942 grad(E)=19.294 E(BOND)=1097.536 E(ANGL)=700.584 | | E(DIHE)=2243.224 E(IMPR)=157.534 E(VDW )=1323.143 E(ELEC)=-21199.263 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=48.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13448.958 E(kin)=2187.139 temperature=150.265 | | Etotal =-15636.097 grad(E)=19.100 E(BOND)=1093.546 E(ANGL)=695.771 | | E(DIHE)=2245.934 E(IMPR)=163.781 E(VDW )=1374.995 E(ELEC)=-21264.165 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=49.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.851 E(kin)=15.781 temperature=1.084 | | Etotal =17.868 grad(E)=0.130 E(BOND)=15.850 E(ANGL)=8.823 | | E(DIHE)=4.099 E(IMPR)=5.588 E(VDW )=33.218 E(ELEC)=45.678 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13333.685 E(kin)=2203.681 temperature=151.402 | | Etotal =-15537.366 grad(E)=19.355 E(BOND)=1102.495 E(ANGL)=710.051 | | E(DIHE)=2250.331 E(IMPR)=163.377 E(VDW )=1324.238 E(ELEC)=-21142.642 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=50.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.951 E(kin)=26.190 temperature=1.799 | | Etotal =113.178 grad(E)=0.316 E(BOND)=19.355 E(ANGL)=23.773 | | E(DIHE)=5.107 E(IMPR)=7.177 E(VDW )=73.400 E(ELEC)=144.653 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=2.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13437.616 E(kin)=2156.128 temperature=148.135 | | Etotal =-15593.743 grad(E)=19.306 E(BOND)=1113.736 E(ANGL)=707.521 | | E(DIHE)=2247.291 E(IMPR)=172.735 E(VDW )=1368.436 E(ELEC)=-21255.613 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=48.106 | | 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)=-13453.976 E(kin)=2181.701 temperature=149.892 | | Etotal =-15635.677 grad(E)=19.093 E(BOND)=1090.972 E(ANGL)=698.187 | | E(DIHE)=2245.065 E(IMPR)=160.268 E(VDW )=1319.582 E(ELEC)=-21203.531 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=48.882 | | 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)=9.894 E(kin)=13.533 temperature=0.930 | | Etotal =17.020 grad(E)=0.121 E(BOND)=17.589 E(ANGL)=11.537 | | E(DIHE)=3.166 E(IMPR)=5.482 E(VDW )=22.328 E(ELEC)=27.441 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13363.757 E(kin)=2198.186 temperature=151.024 | | Etotal =-15561.944 grad(E)=19.289 E(BOND)=1099.614 E(ANGL)=707.085 | | E(DIHE)=2249.014 E(IMPR)=162.600 E(VDW )=1323.074 E(ELEC)=-21157.865 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=49.803 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.258 E(kin)=25.511 temperature=1.753 | | Etotal =107.199 grad(E)=0.302 E(BOND)=19.576 E(ANGL)=21.990 | | E(DIHE)=5.222 E(IMPR)=6.925 E(VDW )=64.571 E(ELEC)=128.750 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=3.079 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.00348 0.01183 0.00293 ang. mom. [amu A/ps] : 76840.85723 -67811.33325 43157.38353 kin. ener. [Kcal/mol] : 0.04685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-13746.471 E(kin)=1815.371 temperature=124.723 | | Etotal =-15561.842 grad(E)=19.484 E(BOND)=1113.736 E(ANGL)=734.118 | | E(DIHE)=2247.291 E(IMPR)=178.040 E(VDW )=1368.436 E(ELEC)=-21255.613 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=48.106 | | 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 653386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14170.423 E(kin)=1845.331 temperature=126.782 | | Etotal =-16015.754 grad(E)=17.841 E(BOND)=1011.440 E(ANGL)=643.373 | | E(DIHE)=2245.837 E(IMPR)=140.172 E(VDW )=1378.703 E(ELEC)=-21490.211 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=51.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14003.498 E(kin)=1871.559 temperature=128.584 | | Etotal =-15875.057 grad(E)=18.155 E(BOND)=1032.646 E(ANGL)=657.242 | | E(DIHE)=2245.718 E(IMPR)=152.832 E(VDW )=1334.068 E(ELEC)=-21352.283 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=50.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.095 E(kin)=27.745 temperature=1.906 | | Etotal =106.879 grad(E)=0.365 E(BOND)=25.412 E(ANGL)=21.480 | | E(DIHE)=3.341 E(IMPR)=8.035 E(VDW )=22.072 E(ELEC)=81.896 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14214.309 E(kin)=1823.380 temperature=125.274 | | Etotal =-16037.689 grad(E)=17.830 E(BOND)=1033.968 E(ANGL)=622.188 | | E(DIHE)=2245.683 E(IMPR)=148.604 E(VDW )=1491.428 E(ELEC)=-21637.932 | | E(HARM)=0.000 E(CDIH)=8.518 E(NCS )=0.000 E(NOE )=49.855 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14220.379 E(kin)=1824.166 temperature=125.328 | | Etotal =-16044.545 grad(E)=17.669 E(BOND)=1016.994 E(ANGL)=621.827 | | E(DIHE)=2240.694 E(IMPR)=148.338 E(VDW )=1478.307 E(ELEC)=-21606.332 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=50.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.358 E(kin)=17.379 temperature=1.194 | | Etotal =18.830 grad(E)=0.160 E(BOND)=18.263 E(ANGL)=12.562 | | E(DIHE)=3.021 E(IMPR)=5.567 E(VDW )=47.729 E(ELEC)=56.929 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=1.607 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14111.939 E(kin)=1847.863 temperature=126.956 | | Etotal =-15959.801 grad(E)=17.912 E(BOND)=1024.820 E(ANGL)=639.534 | | E(DIHE)=2243.206 E(IMPR)=150.585 E(VDW )=1406.188 E(ELEC)=-21479.308 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=50.505 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.543 E(kin)=33.127 temperature=2.276 | | Etotal =114.326 grad(E)=0.372 E(BOND)=23.471 E(ANGL)=24.963 | | E(DIHE)=4.057 E(IMPR)=7.268 E(VDW )=81.141 E(ELEC)=145.290 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=2.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14256.452 E(kin)=1829.513 temperature=125.695 | | Etotal =-16085.966 grad(E)=17.559 E(BOND)=1015.463 E(ANGL)=624.642 | | E(DIHE)=2242.755 E(IMPR)=142.222 E(VDW )=1440.255 E(ELEC)=-21607.922 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=51.826 | | 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)=-14244.428 E(kin)=1824.589 temperature=125.357 | | Etotal =-16069.017 grad(E)=17.606 E(BOND)=1009.495 E(ANGL)=617.926 | | E(DIHE)=2249.239 E(IMPR)=145.130 E(VDW )=1453.925 E(ELEC)=-21600.579 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=50.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.228 E(kin)=16.093 temperature=1.106 | | Etotal =16.820 grad(E)=0.154 E(BOND)=19.132 E(ANGL)=9.482 | | E(DIHE)=4.691 E(IMPR)=5.026 E(VDW )=7.107 E(ELEC)=16.799 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=3.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14156.102 E(kin)=1840.105 temperature=126.423 | | Etotal =-15996.206 grad(E)=17.810 E(BOND)=1019.712 E(ANGL)=632.331 | | E(DIHE)=2245.217 E(IMPR)=148.767 E(VDW )=1422.100 E(ELEC)=-21519.731 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=50.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.839 E(kin)=30.632 temperature=2.105 | | Etotal =107.045 grad(E)=0.348 E(BOND)=23.269 E(ANGL)=23.434 | | E(DIHE)=5.138 E(IMPR)=7.089 E(VDW )=70.089 E(ELEC)=132.042 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=2.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14231.569 E(kin)=1833.303 temperature=125.955 | | Etotal =-16064.871 grad(E)=17.658 E(BOND)=1020.677 E(ANGL)=623.387 | | E(DIHE)=2239.817 E(IMPR)=156.533 E(VDW )=1409.903 E(ELEC)=-21567.668 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=47.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14230.763 E(kin)=1816.597 temperature=124.808 | | Etotal =-16047.360 grad(E)=17.644 E(BOND)=1015.413 E(ANGL)=628.325 | | E(DIHE)=2245.732 E(IMPR)=148.362 E(VDW )=1401.154 E(ELEC)=-21540.305 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=49.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.338 E(kin)=14.446 temperature=0.992 | | Etotal =14.254 grad(E)=0.112 E(BOND)=17.819 E(ANGL)=8.105 | | E(DIHE)=5.561 E(IMPR)=5.545 E(VDW )=17.843 E(ELEC)=22.540 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=2.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14174.767 E(kin)=1834.228 temperature=126.019 | | Etotal =-16008.995 grad(E)=17.768 E(BOND)=1018.637 E(ANGL)=631.330 | | E(DIHE)=2245.346 E(IMPR)=148.665 E(VDW )=1416.864 E(ELEC)=-21524.875 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=50.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.968 E(kin)=29.318 temperature=2.014 | | Etotal =95.579 grad(E)=0.315 E(BOND)=22.112 E(ANGL)=20.768 | | E(DIHE)=5.252 E(IMPR)=6.738 E(VDW )=62.018 E(ELEC)=115.250 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=2.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.01412 0.00206 -0.00936 ang. mom. [amu A/ps] : -24491.68038-173039.72142-162198.63111 kin. ener. [Kcal/mol] : 0.08496 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-14596.688 E(kin)=1446.032 temperature=99.348 | | Etotal =-16042.720 grad(E)=17.767 E(BOND)=1020.677 E(ANGL)=645.538 | | E(DIHE)=2239.817 E(IMPR)=156.533 E(VDW )=1409.903 E(ELEC)=-21567.668 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=47.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14955.125 E(kin)=1460.168 temperature=100.319 | | Etotal =-16415.293 grad(E)=16.239 E(BOND)=943.879 E(ANGL)=555.284 | | E(DIHE)=2240.859 E(IMPR)=134.360 E(VDW )=1449.499 E(ELEC)=-21792.968 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=51.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14824.831 E(kin)=1499.329 temperature=103.010 | | Etotal =-16324.160 grad(E)=16.373 E(BOND)=953.176 E(ANGL)=578.432 | | E(DIHE)=2242.516 E(IMPR)=139.677 E(VDW )=1391.182 E(ELEC)=-21684.506 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=51.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.616 E(kin)=25.692 temperature=1.765 | | Etotal =93.281 grad(E)=0.368 E(BOND)=22.247 E(ANGL)=22.105 | | E(DIHE)=2.842 E(IMPR)=6.511 E(VDW )=29.047 E(ELEC)=79.906 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=3.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15044.449 E(kin)=1475.146 temperature=101.348 | | Etotal =-16519.595 grad(E)=15.607 E(BOND)=903.901 E(ANGL)=526.860 | | E(DIHE)=2238.780 E(IMPR)=133.713 E(VDW )=1525.451 E(ELEC)=-21903.642 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=49.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15009.769 E(kin)=1466.353 temperature=100.744 | | Etotal =-16476.121 grad(E)=15.884 E(BOND)=930.268 E(ANGL)=539.395 | | E(DIHE)=2242.714 E(IMPR)=132.840 E(VDW )=1491.836 E(ELEC)=-21866.225 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=47.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.891 E(kin)=11.766 temperature=0.808 | | Etotal =21.856 grad(E)=0.195 E(BOND)=20.708 E(ANGL)=11.559 | | E(DIHE)=2.825 E(IMPR)=3.470 E(VDW )=25.091 E(ELEC)=41.452 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=1.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14917.300 E(kin)=1482.841 temperature=101.877 | | Etotal =-16400.141 grad(E)=16.128 E(BOND)=941.722 E(ANGL)=558.914 | | E(DIHE)=2242.615 E(IMPR)=136.259 E(VDW )=1441.509 E(ELEC)=-21775.366 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=49.437 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.100 E(kin)=25.906 temperature=1.780 | | Etotal =101.797 grad(E)=0.383 E(BOND)=24.353 E(ANGL)=26.308 | | E(DIHE)=2.835 E(IMPR)=6.237 E(VDW )=57.179 E(ELEC)=110.937 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=3.497 | | 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 658761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15028.085 E(kin)=1456.427 temperature=100.062 | | Etotal =-16484.512 grad(E)=16.021 E(BOND)=912.655 E(ANGL)=562.013 | | E(DIHE)=2247.719 E(IMPR)=138.195 E(VDW )=1459.520 E(ELEC)=-21858.674 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=48.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15039.849 E(kin)=1453.428 temperature=99.856 | | Etotal =-16493.277 grad(E)=15.830 E(BOND)=928.769 E(ANGL)=542.954 | | E(DIHE)=2244.770 E(IMPR)=132.535 E(VDW )=1521.573 E(ELEC)=-21918.332 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=50.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.563 E(kin)=10.385 temperature=0.713 | | Etotal =16.386 grad(E)=0.094 E(BOND)=19.290 E(ANGL)=10.324 | | E(DIHE)=5.491 E(IMPR)=3.206 E(VDW )=24.822 E(ELEC)=33.948 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14958.149 E(kin)=1473.036 temperature=101.204 | | Etotal =-16431.186 grad(E)=16.029 E(BOND)=937.404 E(ANGL)=553.594 | | E(DIHE)=2243.333 E(IMPR)=135.017 E(VDW )=1468.197 E(ELEC)=-21823.021 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=49.773 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.194 E(kin)=25.992 temperature=1.786 | | Etotal =94.475 grad(E)=0.347 E(BOND)=23.594 E(ANGL)=23.527 | | E(DIHE)=4.055 E(IMPR)=5.696 E(VDW )=61.721 E(ELEC)=114.590 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=3.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15018.474 E(kin)=1460.353 temperature=100.332 | | Etotal =-16478.827 grad(E)=16.050 E(BOND)=918.456 E(ANGL)=561.877 | | E(DIHE)=2246.184 E(IMPR)=142.247 E(VDW )=1501.819 E(ELEC)=-21901.921 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=46.154 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15018.446 E(kin)=1454.385 temperature=99.922 | | Etotal =-16472.831 grad(E)=15.901 E(BOND)=936.042 E(ANGL)=543.557 | | E(DIHE)=2251.306 E(IMPR)=136.662 E(VDW )=1453.979 E(ELEC)=-21844.874 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=45.560 | | 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)=6.011 E(kin)=7.085 temperature=0.487 | | Etotal =8.014 grad(E)=0.100 E(BOND)=18.567 E(ANGL)=9.960 | | E(DIHE)=3.873 E(IMPR)=4.350 E(VDW )=16.804 E(ELEC)=30.511 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=3.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14973.224 E(kin)=1468.374 temperature=100.883 | | Etotal =-16441.597 grad(E)=15.997 E(BOND)=937.064 E(ANGL)=551.085 | | E(DIHE)=2245.327 E(IMPR)=135.429 E(VDW )=1464.642 E(ELEC)=-21828.484 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=48.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.003 E(kin)=24.176 temperature=1.661 | | Etotal =83.877 grad(E)=0.310 E(BOND)=22.451 E(ANGL)=21.420 | | E(DIHE)=5.291 E(IMPR)=5.438 E(VDW )=54.457 E(ELEC)=100.849 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=3.533 | | E(COUP)=0.000 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] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.01410 0.00236 -0.00533 ang. mom. [amu A/ps] : -65161.26981 -56374.74370 14148.77185 kin. ener. [Kcal/mol] : 0.06789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-15398.439 E(kin)=1080.387 temperature=74.227 | | Etotal =-16478.827 grad(E)=16.050 E(BOND)=918.456 E(ANGL)=561.877 | | E(DIHE)=2246.184 E(IMPR)=142.247 E(VDW )=1501.819 E(ELEC)=-21901.921 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=46.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15782.733 E(kin)=1102.171 temperature=75.724 | | Etotal =-16884.904 grad(E)=13.868 E(BOND)=829.251 E(ANGL)=471.552 | | E(DIHE)=2237.853 E(IMPR)=124.919 E(VDW )=1529.693 E(ELEC)=-22128.231 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=45.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15631.667 E(kin)=1138.537 temperature=78.222 | | Etotal =-16770.203 grad(E)=14.339 E(BOND)=864.046 E(ANGL)=485.453 | | E(DIHE)=2241.693 E(IMPR)=125.158 E(VDW )=1487.330 E(ELEC)=-22022.391 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=44.288 | | 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)=122.276 E(kin)=25.314 temperature=1.739 | | Etotal =106.614 grad(E)=0.488 E(BOND)=20.264 E(ANGL)=22.188 | | E(DIHE)=2.724 E(IMPR)=4.375 E(VDW )=19.628 E(ELEC)=74.273 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=2.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15829.462 E(kin)=1098.928 temperature=75.501 | | Etotal =-16928.389 grad(E)=13.583 E(BOND)=826.226 E(ANGL)=460.496 | | E(DIHE)=2234.237 E(IMPR)=121.296 E(VDW )=1593.792 E(ELEC)=-22213.970 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=45.681 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15809.893 E(kin)=1097.111 temperature=75.376 | | Etotal =-16907.004 grad(E)=13.804 E(BOND)=841.591 E(ANGL)=468.469 | | E(DIHE)=2236.101 E(IMPR)=118.552 E(VDW )=1584.933 E(ELEC)=-22211.068 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=50.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.390 E(kin)=12.167 temperature=0.836 | | Etotal =17.262 grad(E)=0.254 E(BOND)=13.112 E(ANGL)=12.963 | | E(DIHE)=4.081 E(IMPR)=3.086 E(VDW )=23.487 E(ELEC)=38.648 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=3.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15720.780 E(kin)=1117.824 temperature=76.799 | | Etotal =-16838.604 grad(E)=14.072 E(BOND)=852.819 E(ANGL)=476.961 | | E(DIHE)=2238.897 E(IMPR)=121.855 E(VDW )=1536.132 E(ELEC)=-22116.730 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=47.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.525 E(kin)=28.696 temperature=1.972 | | Etotal =102.523 grad(E)=0.472 E(BOND)=20.428 E(ANGL)=20.057 | | E(DIHE)=4.456 E(IMPR)=5.024 E(VDW )=53.386 E(ELEC)=111.377 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=4.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15832.007 E(kin)=1097.109 temperature=75.376 | | Etotal =-16929.116 grad(E)=13.644 E(BOND)=813.743 E(ANGL)=459.879 | | E(DIHE)=2239.432 E(IMPR)=119.053 E(VDW )=1532.045 E(ELEC)=-22147.996 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=50.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15841.141 E(kin)=1091.935 temperature=75.020 | | Etotal =-16933.077 grad(E)=13.705 E(BOND)=837.725 E(ANGL)=460.977 | | E(DIHE)=2236.338 E(IMPR)=116.928 E(VDW )=1560.260 E(ELEC)=-22195.827 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=46.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.459 E(kin)=10.716 temperature=0.736 | | Etotal =11.715 grad(E)=0.163 E(BOND)=12.623 E(ANGL)=7.121 | | E(DIHE)=3.544 E(IMPR)=2.463 E(VDW )=12.691 E(ELEC)=17.026 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=1.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15760.900 E(kin)=1109.194 temperature=76.206 | | Etotal =-16870.095 grad(E)=13.950 E(BOND)=847.787 E(ANGL)=471.633 | | E(DIHE)=2238.044 E(IMPR)=120.213 E(VDW )=1544.174 E(ELEC)=-22143.095 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=47.078 | | E(COUP)=0.000 E(CARB)=0.000 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)=116.494 E(kin)=27.133 temperature=1.864 | | Etotal =95.060 grad(E)=0.433 E(BOND)=19.544 E(ANGL)=18.490 | | E(DIHE)=4.345 E(IMPR)=4.924 E(VDW )=45.641 E(ELEC)=98.777 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=3.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15795.154 E(kin)=1082.837 temperature=74.395 | | Etotal =-16877.991 grad(E)=13.996 E(BOND)=832.057 E(ANGL)=480.913 | | E(DIHE)=2236.929 E(IMPR)=123.657 E(VDW )=1475.974 E(ELEC)=-22074.185 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=43.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15822.392 E(kin)=1087.092 temperature=74.688 | | Etotal =-16909.484 grad(E)=13.763 E(BOND)=838.578 E(ANGL)=472.872 | | E(DIHE)=2238.845 E(IMPR)=118.848 E(VDW )=1487.916 E(ELEC)=-22116.462 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=46.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.605 E(kin)=8.913 temperature=0.612 | | Etotal =18.088 grad(E)=0.112 E(BOND)=11.354 E(ANGL)=9.111 | | E(DIHE)=2.478 E(IMPR)=4.197 E(VDW )=11.582 E(ELEC)=18.563 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=1.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15776.273 E(kin)=1103.669 temperature=75.827 | | Etotal =-16879.942 grad(E)=13.903 E(BOND)=845.485 E(ANGL)=471.943 | | E(DIHE)=2238.244 E(IMPR)=119.872 E(VDW )=1530.110 E(ELEC)=-22136.437 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=46.891 | | 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 200 steps ----------------------- | E(kin)+E(total)=104.563 E(kin)=25.760 temperature=1.770 | | Etotal =84.558 grad(E)=0.387 E(BOND)=18.292 E(ANGL)=16.657 | | E(DIHE)=3.977 E(IMPR)=4.789 E(VDW )=46.790 E(ELEC)=86.815 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=3.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : 0.00184 0.00479 -0.00599 ang. mom. [amu A/ps] : 51674.24708 -48181.39217 -39953.27124 kin. ener. [Kcal/mol] : 0.01815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-16133.954 E(kin)=744.036 temperature=51.118 | | Etotal =-16877.991 grad(E)=13.996 E(BOND)=832.057 E(ANGL)=480.913 | | E(DIHE)=2236.929 E(IMPR)=123.657 E(VDW )=1475.974 E(ELEC)=-22074.185 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=43.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16568.393 E(kin)=744.552 temperature=51.154 | | Etotal =-17312.945 grad(E)=11.424 E(BOND)=746.036 E(ANGL)=387.564 | | E(DIHE)=2231.558 E(IMPR)=98.092 E(VDW )=1541.545 E(ELEC)=-22370.093 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=48.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16403.361 E(kin)=780.497 temperature=53.623 | | Etotal =-17183.858 grad(E)=11.882 E(BOND)=774.294 E(ANGL)=407.353 | | E(DIHE)=2238.865 E(IMPR)=104.116 E(VDW )=1482.533 E(ELEC)=-22239.560 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=44.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.341 E(kin)=25.935 temperature=1.782 | | Etotal =111.797 grad(E)=0.576 E(BOND)=22.761 E(ANGL)=21.779 | | E(DIHE)=2.573 E(IMPR)=5.130 E(VDW )=21.923 E(ELEC)=97.311 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16625.543 E(kin)=726.485 temperature=49.912 | | Etotal =-17352.029 grad(E)=10.920 E(BOND)=739.534 E(ANGL)=376.633 | | E(DIHE)=2235.024 E(IMPR)=98.403 E(VDW )=1633.733 E(ELEC)=-22486.726 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=45.746 | | 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)=-16604.592 E(kin)=734.005 temperature=50.429 | | Etotal =-17338.597 grad(E)=11.139 E(BOND)=754.088 E(ANGL)=383.071 | | E(DIHE)=2234.345 E(IMPR)=97.154 E(VDW )=1608.596 E(ELEC)=-22465.595 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=45.704 | | 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)=14.619 E(kin)=7.124 temperature=0.489 | | Etotal =13.506 grad(E)=0.165 E(BOND)=16.761 E(ANGL)=5.357 | | E(DIHE)=2.130 E(IMPR)=2.462 E(VDW )=25.732 E(ELEC)=39.209 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=1.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16503.976 E(kin)=757.251 temperature=52.026 | | Etotal =-17261.227 grad(E)=11.510 E(BOND)=764.191 E(ANGL)=395.212 | | E(DIHE)=2236.605 E(IMPR)=100.635 E(VDW )=1545.564 E(ELEC)=-22352.578 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=45.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.794 E(kin)=30.034 temperature=2.063 | | Etotal =111.024 grad(E)=0.564 E(BOND)=22.396 E(ANGL)=19.973 | | E(DIHE)=3.269 E(IMPR)=5.320 E(VDW )=67.412 E(ELEC)=135.190 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=1.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16626.787 E(kin)=729.506 temperature=50.120 | | Etotal =-17356.292 grad(E)=10.867 E(BOND)=727.991 E(ANGL)=373.255 | | E(DIHE)=2232.674 E(IMPR)=101.471 E(VDW )=1581.579 E(ELEC)=-22422.697 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=45.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16624.335 E(kin)=727.906 temperature=50.010 | | Etotal =-17352.241 grad(E)=11.069 E(BOND)=752.088 E(ANGL)=381.981 | | E(DIHE)=2231.401 E(IMPR)=102.073 E(VDW )=1614.330 E(ELEC)=-22483.523 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=45.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.595 E(kin)=4.988 temperature=0.343 | | Etotal =6.053 grad(E)=0.119 E(BOND)=16.292 E(ANGL)=5.977 | | E(DIHE)=3.059 E(IMPR)=2.289 E(VDW )=15.228 E(ELEC)=21.451 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=1.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16544.096 E(kin)=747.469 temperature=51.354 | | Etotal =-17291.565 grad(E)=11.363 E(BOND)=760.157 E(ANGL)=390.802 | | E(DIHE)=2234.870 E(IMPR)=101.114 E(VDW )=1568.486 E(ELEC)=-22396.226 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=45.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.022 E(kin)=28.302 temperature=1.944 | | Etotal =100.352 grad(E)=0.510 E(BOND)=21.340 E(ANGL)=17.798 | | E(DIHE)=4.033 E(IMPR)=4.591 E(VDW )=64.480 E(ELEC)=127.075 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16588.633 E(kin)=720.683 temperature=49.514 | | Etotal =-17309.316 grad(E)=11.332 E(BOND)=738.312 E(ANGL)=401.361 | | E(DIHE)=2231.663 E(IMPR)=106.026 E(VDW )=1545.174 E(ELEC)=-22381.487 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=46.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16606.100 E(kin)=723.175 temperature=49.685 | | Etotal =-17329.275 grad(E)=11.133 E(BOND)=754.762 E(ANGL)=383.866 | | E(DIHE)=2233.145 E(IMPR)=100.029 E(VDW )=1553.833 E(ELEC)=-22404.683 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=45.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.501 E(kin)=4.595 temperature=0.316 | | Etotal =9.743 grad(E)=0.081 E(BOND)=18.124 E(ANGL)=10.282 | | E(DIHE)=1.410 E(IMPR)=2.522 E(VDW )=18.514 E(ELEC)=23.286 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=0.889 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16559.597 E(kin)=741.396 temperature=50.937 | | Etotal =-17300.993 grad(E)=11.306 E(BOND)=758.808 E(ANGL)=389.068 | | E(DIHE)=2234.439 E(IMPR)=100.843 E(VDW )=1564.823 E(ELEC)=-22398.341 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=45.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.493 E(kin)=26.772 temperature=1.839 | | Etotal =88.562 grad(E)=0.454 E(BOND)=20.716 E(ANGL)=16.523 | | E(DIHE)=3.640 E(IMPR)=4.198 E(VDW )=56.958 E(ELEC)=110.725 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=1.661 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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 4883 SELRPN: 779 atoms have been selected out of 4883 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 4883 SELRPN: 779 atoms have been selected out of 4883 SELRPN: 779 atoms have been selected out of 4883 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 SELRPN: 4883 atoms have been selected out of 4883 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 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 SELRPN: 11 atoms have been selected out of 4883 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 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 SELRPN: 9 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 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 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 SELRPN: 6 atoms have been selected out of 4883 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 96 atoms have been selected out of 4883 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 SELRPN: 101 atoms have been selected out of 4883 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4883 atoms have been selected out of 4883 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= 14649 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 velocity [A/ps] : -0.00488 -0.00751 -0.00009 ang. mom. [amu A/ps] : -53480.55009 -10400.51565 22773.44106 kin. ener. [Kcal/mol] : 0.02341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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)=-16944.639 E(kin)=364.677 temperature=25.055 | | Etotal =-17309.316 grad(E)=11.332 E(BOND)=738.312 E(ANGL)=401.361 | | E(DIHE)=2231.663 E(IMPR)=106.026 E(VDW )=1545.174 E(ELEC)=-22381.487 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=46.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17335.254 E(kin)=378.270 temperature=25.989 | | Etotal =-17713.524 grad(E)=7.934 E(BOND)=653.041 E(ANGL)=313.750 | | E(DIHE)=2226.727 E(IMPR)=85.319 E(VDW )=1602.641 E(ELEC)=-22643.412 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=45.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17194.445 E(kin)=411.514 temperature=28.273 | | Etotal =-17605.960 grad(E)=8.536 E(BOND)=681.307 E(ANGL)=325.492 | | E(DIHE)=2228.369 E(IMPR)=87.973 E(VDW )=1557.276 E(ELEC)=-22535.759 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=46.170 | | 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)=118.498 E(kin)=27.223 temperature=1.870 | | Etotal =96.678 grad(E)=0.708 E(BOND)=19.350 E(ANGL)=18.705 | | E(DIHE)=2.627 E(IMPR)=3.022 E(VDW )=25.577 E(ELEC)=82.370 | | E(HARM)=0.000 E(CDIH)=0.387 E(NCS )=0.000 E(NOE )=0.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17385.011 E(kin)=368.494 temperature=25.317 | | Etotal =-17753.504 grad(E)=7.413 E(BOND)=659.148 E(ANGL)=298.615 | | E(DIHE)=2227.528 E(IMPR)=81.353 E(VDW )=1688.348 E(ELEC)=-22757.680 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=45.440 | | 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)=-17368.561 E(kin)=369.531 temperature=25.388 | | Etotal =-17738.092 grad(E)=7.682 E(BOND)=665.614 E(ANGL)=304.202 | | E(DIHE)=2228.401 E(IMPR)=84.833 E(VDW )=1657.843 E(ELEC)=-22727.420 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=44.978 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.954 E(kin)=8.373 temperature=0.575 | | Etotal =12.274 grad(E)=0.242 E(BOND)=9.599 E(ANGL)=5.395 | | E(DIHE)=0.880 E(IMPR)=1.605 E(VDW )=28.249 E(ELEC)=36.012 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=1.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17281.503 E(kin)=390.523 temperature=26.830 | | Etotal =-17672.026 grad(E)=8.109 E(BOND)=673.461 E(ANGL)=314.847 | | E(DIHE)=2228.385 E(IMPR)=86.403 E(VDW )=1607.560 E(ELEC)=-22631.590 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=45.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.177 E(kin)=29.091 temperature=1.999 | | Etotal =95.464 grad(E)=0.680 E(BOND)=17.171 E(ANGL)=17.402 | | E(DIHE)=1.959 E(IMPR)=2.885 E(VDW )=57.048 E(ELEC)=114.997 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=1.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17382.056 E(kin)=365.685 temperature=25.124 | | Etotal =-17747.741 grad(E)=7.533 E(BOND)=655.392 E(ANGL)=305.995 | | E(DIHE)=2227.496 E(IMPR)=78.987 E(VDW )=1637.298 E(ELEC)=-22700.963 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=44.061 | | 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)=-17388.971 E(kin)=363.571 temperature=24.979 | | Etotal =-17752.542 grad(E)=7.582 E(BOND)=666.195 E(ANGL)=302.058 | | E(DIHE)=2226.163 E(IMPR)=82.276 E(VDW )=1676.748 E(ELEC)=-22754.175 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=44.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.448 E(kin)=5.799 temperature=0.398 | | Etotal =6.725 grad(E)=0.146 E(BOND)=9.644 E(ANGL)=3.145 | | E(DIHE)=1.166 E(IMPR)=1.319 E(VDW )=15.588 E(ELEC)=22.026 | | E(HARM)=0.000 E(CDIH)=0.427 E(NCS )=0.000 E(NOE )=1.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17317.326 E(kin)=381.539 temperature=26.213 | | Etotal =-17698.865 grad(E)=7.933 E(BOND)=671.039 E(ANGL)=310.584 | | E(DIHE)=2227.644 E(IMPR)=85.027 E(VDW )=1630.623 E(ELEC)=-22672.452 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=45.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.174 E(kin)=27.144 temperature=1.865 | | Etotal =86.783 grad(E)=0.614 E(BOND)=15.470 E(ANGL)=15.541 | | E(DIHE)=2.027 E(IMPR)=3.149 E(VDW )=57.571 E(ELEC)=110.983 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=1.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17353.370 E(kin)=356.452 temperature=24.490 | | Etotal =-17709.822 grad(E)=7.975 E(BOND)=662.488 E(ANGL)=317.252 | | E(DIHE)=2229.032 E(IMPR)=85.938 E(VDW )=1590.346 E(ELEC)=-22640.504 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=43.061 | | 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)=-17371.869 E(kin)=360.292 temperature=24.754 | | Etotal =-17732.161 grad(E)=7.669 E(BOND)=662.950 E(ANGL)=307.037 | | E(DIHE)=2231.403 E(IMPR)=82.462 E(VDW )=1610.512 E(ELEC)=-22673.478 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=43.579 | | 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)=8.261 E(kin)=4.206 temperature=0.289 | | Etotal =10.660 grad(E)=0.124 E(BOND)=8.818 E(ANGL)=3.829 | | E(DIHE)=2.154 E(IMPR)=2.204 E(VDW )=9.030 E(ELEC)=19.846 | | E(HARM)=0.000 E(CDIH)=0.370 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 200 steps ----------------------------- | E(kin)+E(total)=-17330.962 E(kin)=376.227 temperature=25.848 | | Etotal =-17707.189 grad(E)=7.867 E(BOND)=669.017 E(ANGL)=309.697 | | E(DIHE)=2228.584 E(IMPR)=84.386 E(VDW )=1625.595 E(ELEC)=-22672.708 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=44.763 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.220 E(kin)=25.331 temperature=1.740 | | Etotal =76.712 grad(E)=0.547 E(BOND)=14.532 E(ANGL)=13.681 | | E(DIHE)=2.625 E(IMPR)=3.144 E(VDW )=50.814 E(ELEC)=96.626 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=1.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.28193 17.36085 -12.63622 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= 14649 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17709.822 grad(E)=7.975 E(BOND)=662.488 E(ANGL)=317.252 | | E(DIHE)=2229.032 E(IMPR)=85.938 E(VDW )=1590.346 E(ELEC)=-22640.504 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=43.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17717.651 grad(E)=7.685 E(BOND)=658.824 E(ANGL)=313.912 | | E(DIHE)=2228.947 E(IMPR)=85.321 E(VDW )=1590.275 E(ELEC)=-22640.547 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=43.060 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17774.991 grad(E)=5.334 E(BOND)=630.834 E(ANGL)=290.008 | | E(DIHE)=2228.230 E(IMPR)=81.526 E(VDW )=1589.738 E(ELEC)=-22640.931 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=43.059 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17818.939 grad(E)=4.609 E(BOND)=602.213 E(ANGL)=275.204 | | E(DIHE)=2227.114 E(IMPR)=83.155 E(VDW )=1589.194 E(ELEC)=-22641.684 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=43.072 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17832.258 grad(E)=7.453 E(BOND)=584.781 E(ANGL)=268.597 | | E(DIHE)=2227.236 E(IMPR)=96.969 E(VDW )=1588.540 E(ELEC)=-22644.300 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=43.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17841.229 grad(E)=4.201 E(BOND)=589.367 E(ANGL)=270.514 | | E(DIHE)=2227.168 E(IMPR)=80.378 E(VDW )=1588.739 E(ELEC)=-22643.284 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=43.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17867.265 grad(E)=2.399 E(BOND)=579.950 E(ANGL)=261.837 | | E(DIHE)=2227.637 E(IMPR)=75.841 E(VDW )=1587.991 E(ELEC)=-22646.401 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=43.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17872.445 grad(E)=2.835 E(BOND)=579.483 E(ANGL)=258.296 | | E(DIHE)=2228.017 E(IMPR)=76.777 E(VDW )=1587.611 E(ELEC)=-22648.554 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=43.251 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17880.313 grad(E)=3.970 E(BOND)=579.390 E(ANGL)=254.402 | | E(DIHE)=2227.919 E(IMPR)=79.351 E(VDW )=1586.646 E(ELEC)=-22653.993 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=43.271 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17882.272 grad(E)=2.602 E(BOND)=578.835 E(ANGL)=255.211 | | E(DIHE)=2227.930 E(IMPR)=75.197 E(VDW )=1586.920 E(ELEC)=-22652.312 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=43.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17893.144 grad(E)=2.158 E(BOND)=577.664 E(ANGL)=252.513 | | E(DIHE)=2227.687 E(IMPR)=74.056 E(VDW )=1586.035 E(ELEC)=-22657.112 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=43.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17894.325 grad(E)=2.908 E(BOND)=578.045 E(ANGL)=251.785 | | E(DIHE)=2227.598 E(IMPR)=75.804 E(VDW )=1585.676 E(ELEC)=-22659.299 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=43.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17908.666 grad(E)=2.156 E(BOND)=579.252 E(ANGL)=248.620 | | E(DIHE)=2227.700 E(IMPR)=73.094 E(VDW )=1584.292 E(ELEC)=-22667.739 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=43.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17909.201 grad(E)=2.573 E(BOND)=580.286 E(ANGL)=248.313 | | E(DIHE)=2227.739 E(IMPR)=74.005 E(VDW )=1584.028 E(ELEC)=-22669.708 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=43.389 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17919.381 grad(E)=2.747 E(BOND)=581.565 E(ANGL)=245.103 | | E(DIHE)=2228.535 E(IMPR)=75.567 E(VDW )=1582.630 E(ELEC)=-22678.895 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=43.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17919.546 grad(E)=2.422 E(BOND)=581.147 E(ANGL)=245.297 | | E(DIHE)=2228.438 E(IMPR)=74.576 E(VDW )=1582.762 E(ELEC)=-22677.870 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=43.533 | | E(COUP)=0.000 E(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 =-17932.138 grad(E)=1.773 E(BOND)=581.194 E(ANGL)=242.736 | | E(DIHE)=2228.656 E(IMPR)=72.680 E(VDW )=1581.729 E(ELEC)=-22685.278 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=43.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17934.205 grad(E)=2.435 E(BOND)=583.046 E(ANGL)=242.234 | | E(DIHE)=2228.827 E(IMPR)=73.895 E(VDW )=1581.292 E(ELEC)=-22689.705 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=43.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17950.581 grad(E)=2.236 E(BOND)=581.399 E(ANGL)=240.803 | | E(DIHE)=2228.448 E(IMPR)=73.037 E(VDW )=1580.973 E(ELEC)=-22701.796 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=43.875 | | 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= 0.0000 ----------------------- | Etotal =-17950.823 grad(E)=2.518 E(BOND)=581.832 E(ANGL)=241.100 | | E(DIHE)=2228.412 E(IMPR)=73.608 E(VDW )=1581.019 E(ELEC)=-22703.444 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=43.900 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17952.687 grad(E)=5.286 E(BOND)=582.649 E(ANGL)=241.699 | | E(DIHE)=2228.462 E(IMPR)=83.110 E(VDW )=1581.389 E(ELEC)=-22716.715 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=44.133 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-17959.650 grad(E)=2.541 E(BOND)=580.708 E(ANGL)=240.741 | | E(DIHE)=2228.411 E(IMPR)=73.307 E(VDW )=1581.012 E(ELEC)=-22710.495 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=44.013 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17969.012 grad(E)=1.589 E(BOND)=580.415 E(ANGL)=240.035 | | E(DIHE)=2228.483 E(IMPR)=71.588 E(VDW )=1580.984 E(ELEC)=-22717.064 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=44.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17969.043 grad(E)=1.678 E(BOND)=580.567 E(ANGL)=240.078 | | E(DIHE)=2228.490 E(IMPR)=71.728 E(VDW )=1580.998 E(ELEC)=-22717.458 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=44.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17974.447 grad(E)=1.377 E(BOND)=579.446 E(ANGL)=239.296 | | E(DIHE)=2228.734 E(IMPR)=70.623 E(VDW )=1580.913 E(ELEC)=-22719.973 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=44.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17975.080 grad(E)=1.871 E(BOND)=579.437 E(ANGL)=239.235 | | E(DIHE)=2228.871 E(IMPR)=71.129 E(VDW )=1580.916 E(ELEC)=-22721.174 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=44.019 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17980.252 grad(E)=2.430 E(BOND)=578.269 E(ANGL)=238.801 | | E(DIHE)=2228.692 E(IMPR)=71.830 E(VDW )=1580.986 E(ELEC)=-22725.300 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=43.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17980.359 grad(E)=2.115 E(BOND)=578.285 E(ANGL)=238.775 | | E(DIHE)=2228.712 E(IMPR)=71.229 E(VDW )=1580.960 E(ELEC)=-22724.788 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=43.847 | | E(COUP)=0.000 E(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 =-17987.617 grad(E)=1.476 E(BOND)=576.899 E(ANGL)=238.542 | | E(DIHE)=2228.310 E(IMPR)=70.301 E(VDW )=1581.117 E(ELEC)=-22729.105 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=43.678 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17988.791 grad(E)=1.991 E(BOND)=576.851 E(ANGL)=238.962 | | E(DIHE)=2228.100 E(IMPR)=71.386 E(VDW )=1581.333 E(ELEC)=-22731.668 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=43.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17995.051 grad(E)=2.105 E(BOND)=576.538 E(ANGL)=239.725 | | E(DIHE)=2227.933 E(IMPR)=71.816 E(VDW )=1582.009 E(ELEC)=-22739.044 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=43.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17995.220 grad(E)=1.790 E(BOND)=576.334 E(ANGL)=239.481 | | E(DIHE)=2227.951 E(IMPR)=71.151 E(VDW )=1581.882 E(ELEC)=-22738.018 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=43.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18000.124 grad(E)=1.421 E(BOND)=576.952 E(ANGL)=239.485 | | E(DIHE)=2227.693 E(IMPR)=70.735 E(VDW )=1582.564 E(ELEC)=-22743.507 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=43.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-18000.139 grad(E)=1.343 E(BOND)=576.844 E(ANGL)=239.446 | | E(DIHE)=2227.704 E(IMPR)=70.607 E(VDW )=1582.521 E(ELEC)=-22743.217 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=43.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18004.196 grad(E)=0.984 E(BOND)=576.590 E(ANGL)=238.775 | | E(DIHE)=2227.793 E(IMPR)=69.593 E(VDW )=1583.189 E(ELEC)=-22746.124 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=43.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-18005.341 grad(E)=1.412 E(BOND)=577.145 E(ANGL)=238.713 | | E(DIHE)=2227.902 E(IMPR)=69.656 E(VDW )=1583.848 E(ELEC)=-22748.674 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=43.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-18011.404 grad(E)=1.571 E(BOND)=577.472 E(ANGL)=238.100 | | E(DIHE)=2228.092 E(IMPR)=69.670 E(VDW )=1585.491 E(ELEC)=-22756.071 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=43.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18011.572 grad(E)=1.861 E(BOND)=577.836 E(ANGL)=238.200 | | E(DIHE)=2228.139 E(IMPR)=70.112 E(VDW )=1585.854 E(ELEC)=-22757.523 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=43.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18013.219 grad(E)=2.924 E(BOND)=580.487 E(ANGL)=238.669 | | E(DIHE)=2228.175 E(IMPR)=72.579 E(VDW )=1588.423 E(ELEC)=-22767.420 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=43.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18015.162 grad(E)=1.492 E(BOND)=578.986 E(ANGL)=238.216 | | E(DIHE)=2228.149 E(IMPR)=69.625 E(VDW )=1587.273 E(ELEC)=-22763.236 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=43.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-18018.772 grad(E)=1.071 E(BOND)=579.130 E(ANGL)=237.615 | | E(DIHE)=2228.154 E(IMPR)=69.144 E(VDW )=1588.297 E(ELEC)=-22767.071 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=43.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-18020.449 grad(E)=1.519 E(BOND)=580.267 E(ANGL)=237.460 | | E(DIHE)=2228.187 E(IMPR)=69.735 E(VDW )=1589.726 E(ELEC)=-22771.999 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=43.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18022.323 grad(E)=2.726 E(BOND)=580.776 E(ANGL)=236.885 | | E(DIHE)=2228.372 E(IMPR)=72.216 E(VDW )=1592.386 E(ELEC)=-22779.176 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=43.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18023.662 grad(E)=1.545 E(BOND)=580.217 E(ANGL)=236.890 | | E(DIHE)=2228.288 E(IMPR)=69.823 E(VDW )=1591.294 E(ELEC)=-22776.369 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=43.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18027.507 grad(E)=1.132 E(BOND)=579.543 E(ANGL)=236.308 | | E(DIHE)=2228.215 E(IMPR)=69.413 E(VDW )=1592.986 E(ELEC)=-22780.028 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=43.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18027.662 grad(E)=1.358 E(BOND)=579.593 E(ANGL)=236.312 | | E(DIHE)=2228.205 E(IMPR)=69.698 E(VDW )=1593.426 E(ELEC)=-22780.921 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=43.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18030.831 grad(E)=1.293 E(BOND)=579.792 E(ANGL)=235.995 | | E(DIHE)=2228.044 E(IMPR)=69.083 E(VDW )=1595.067 E(ELEC)=-22784.761 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=43.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18030.833 grad(E)=1.324 E(BOND)=579.813 E(ANGL)=235.997 | | E(DIHE)=2228.041 E(IMPR)=69.113 E(VDW )=1595.109 E(ELEC)=-22784.854 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=43.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18033.896 grad(E)=1.187 E(BOND)=580.644 E(ANGL)=235.726 | | E(DIHE)=2227.745 E(IMPR)=68.756 E(VDW )=1596.563 E(ELEC)=-22789.387 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=43.273 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18033.897 grad(E)=1.206 E(BOND)=580.668 E(ANGL)=235.730 | | E(DIHE)=2227.741 E(IMPR)=68.778 E(VDW )=1596.587 E(ELEC)=-22789.459 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=43.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18037.097 grad(E)=0.951 E(BOND)=580.831 E(ANGL)=235.536 | | E(DIHE)=2227.332 E(IMPR)=68.309 E(VDW )=1597.767 E(ELEC)=-22793.005 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=43.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-18037.332 grad(E)=1.214 E(BOND)=581.141 E(ANGL)=235.619 | | E(DIHE)=2227.206 E(IMPR)=68.578 E(VDW )=1598.214 E(ELEC)=-22794.257 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=43.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-18040.365 grad(E)=1.639 E(BOND)=580.002 E(ANGL)=235.181 | | E(DIHE)=2227.006 E(IMPR)=69.310 E(VDW )=1600.057 E(ELEC)=-22797.724 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=43.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-18040.408 grad(E)=1.460 E(BOND)=580.034 E(ANGL)=235.170 | | E(DIHE)=2227.024 E(IMPR)=69.033 E(VDW )=1599.851 E(ELEC)=-22797.358 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=43.050 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-18042.922 grad(E)=1.238 E(BOND)=579.125 E(ANGL)=235.044 | | E(DIHE)=2226.975 E(IMPR)=68.922 E(VDW )=1601.723 E(ELEC)=-22800.251 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=42.905 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-18043.008 grad(E)=1.023 E(BOND)=579.167 E(ANGL)=234.989 | | E(DIHE)=2226.978 E(IMPR)=68.661 E(VDW )=1601.423 E(ELEC)=-22799.807 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=42.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18044.923 grad(E)=0.732 E(BOND)=578.670 E(ANGL)=234.659 | | E(DIHE)=2226.947 E(IMPR)=68.405 E(VDW )=1602.150 E(ELEC)=-22801.329 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=42.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-18045.561 grad(E)=1.047 E(BOND)=578.620 E(ANGL)=234.600 | | E(DIHE)=2226.933 E(IMPR)=68.634 E(VDW )=1602.911 E(ELEC)=-22802.847 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=42.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18045.992 grad(E)=2.187 E(BOND)=579.115 E(ANGL)=235.173 | | E(DIHE)=2226.931 E(IMPR)=69.941 E(VDW )=1604.555 E(ELEC)=-22807.272 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=42.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-18046.955 grad(E)=1.096 E(BOND)=578.726 E(ANGL)=234.811 | | E(DIHE)=2226.927 E(IMPR)=68.482 E(VDW )=1603.791 E(ELEC)=-22805.265 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=42.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18048.871 grad(E)=0.745 E(BOND)=578.944 E(ANGL)=235.126 | | E(DIHE)=2226.874 E(IMPR)=68.159 E(VDW )=1604.730 E(ELEC)=-22808.222 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=42.826 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-18049.183 grad(E)=0.993 E(BOND)=579.310 E(ANGL)=235.480 | | E(DIHE)=2226.853 E(IMPR)=68.352 E(VDW )=1605.314 E(ELEC)=-22809.990 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=42.826 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18051.261 grad(E)=0.967 E(BOND)=579.815 E(ANGL)=235.155 | | E(DIHE)=2226.605 E(IMPR)=68.729 E(VDW )=1606.652 E(ELEC)=-22813.765 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=42.844 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18051.300 grad(E)=1.109 E(BOND)=579.958 E(ANGL)=235.148 | | E(DIHE)=2226.569 E(IMPR)=68.959 E(VDW )=1606.872 E(ELEC)=-22814.363 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=42.847 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18053.421 grad(E)=0.974 E(BOND)=580.657 E(ANGL)=234.377 | | E(DIHE)=2226.625 E(IMPR)=68.913 E(VDW )=1608.643 E(ELEC)=-22818.359 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=42.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-18053.421 grad(E)=0.976 E(BOND)=580.659 E(ANGL)=234.376 | | E(DIHE)=2226.625 E(IMPR)=68.915 E(VDW )=1608.646 E(ELEC)=-22818.365 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=42.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18055.495 grad(E)=0.732 E(BOND)=580.841 E(ANGL)=233.932 | | E(DIHE)=2226.525 E(IMPR)=68.752 E(VDW )=1610.224 E(ELEC)=-22821.577 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=43.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-18055.650 grad(E)=0.932 E(BOND)=581.080 E(ANGL)=233.886 | | E(DIHE)=2226.499 E(IMPR)=68.959 E(VDW )=1610.809 E(ELEC)=-22822.728 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=43.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-18057.214 grad(E)=1.377 E(BOND)=581.267 E(ANGL)=234.389 | | E(DIHE)=2226.132 E(IMPR)=69.402 E(VDW )=1612.966 E(ELEC)=-22827.244 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=43.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-18057.302 grad(E)=1.105 E(BOND)=581.149 E(ANGL)=234.243 | | E(DIHE)=2226.197 E(IMPR)=69.090 E(VDW )=1612.552 E(ELEC)=-22826.399 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=43.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-18058.923 grad(E)=0.918 E(BOND)=581.273 E(ANGL)=234.820 | | E(DIHE)=2226.080 E(IMPR)=68.689 E(VDW )=1614.431 E(ELEC)=-22830.114 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=43.194 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-18058.924 grad(E)=0.901 E(BOND)=581.265 E(ANGL)=234.806 | | E(DIHE)=2226.082 E(IMPR)=68.678 E(VDW )=1614.397 E(ELEC)=-22830.047 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=43.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18060.512 grad(E)=0.649 E(BOND)=580.941 E(ANGL)=234.605 | | E(DIHE)=2226.095 E(IMPR)=68.393 E(VDW )=1615.733 E(ELEC)=-22832.225 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=43.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-18060.966 grad(E)=0.927 E(BOND)=580.952 E(ANGL)=234.616 | | E(DIHE)=2226.118 E(IMPR)=68.548 E(VDW )=1616.957 E(ELEC)=-22834.162 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=43.225 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18061.713 grad(E)=1.816 E(BOND)=580.399 E(ANGL)=234.058 | | E(DIHE)=2226.125 E(IMPR)=69.812 E(VDW )=1619.746 E(ELEC)=-22837.901 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=43.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-18062.215 grad(E)=1.052 E(BOND)=580.495 E(ANGL)=234.194 | | E(DIHE)=2226.118 E(IMPR)=68.756 E(VDW )=1618.647 E(ELEC)=-22836.453 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=43.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-18063.817 grad(E)=0.683 E(BOND)=580.015 E(ANGL)=233.814 | | E(DIHE)=2226.067 E(IMPR)=68.646 E(VDW )=1620.480 E(ELEC)=-22838.871 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=43.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-18063.954 grad(E)=0.858 E(BOND)=579.951 E(ANGL)=233.745 | | E(DIHE)=2226.052 E(IMPR)=68.861 E(VDW )=1621.213 E(ELEC)=-22839.816 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=43.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18065.477 grad(E)=0.607 E(BOND)=579.912 E(ANGL)=233.656 | | E(DIHE)=2225.882 E(IMPR)=68.601 E(VDW )=1623.116 E(ELEC)=-22842.711 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=43.330 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-18065.652 grad(E)=0.796 E(BOND)=580.044 E(ANGL)=233.714 | | E(DIHE)=2225.808 E(IMPR)=68.743 E(VDW )=1624.035 E(ELEC)=-22844.080 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=43.333 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-18066.865 grad(E)=0.992 E(BOND)=580.727 E(ANGL)=233.849 | | E(DIHE)=2225.648 E(IMPR)=68.604 E(VDW )=1626.593 E(ELEC)=-22848.344 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=43.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18066.903 grad(E)=0.838 E(BOND)=580.577 E(ANGL)=233.797 | | E(DIHE)=2225.670 E(IMPR)=68.498 E(VDW )=1626.211 E(ELEC)=-22847.717 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=43.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18068.133 grad(E)=0.788 E(BOND)=581.220 E(ANGL)=233.752 | | E(DIHE)=2225.641 E(IMPR)=68.438 E(VDW )=1628.321 E(ELEC)=-22851.490 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=43.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18068.134 grad(E)=0.776 E(BOND)=581.205 E(ANGL)=233.750 | | E(DIHE)=2225.641 E(IMPR)=68.428 E(VDW )=1628.288 E(ELEC)=-22851.432 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=43.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18069.518 grad(E)=0.671 E(BOND)=581.412 E(ANGL)=233.581 | | E(DIHE)=2225.521 E(IMPR)=68.192 E(VDW )=1630.035 E(ELEC)=-22854.241 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=43.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-18069.661 grad(E)=0.905 E(BOND)=581.633 E(ANGL)=233.594 | | E(DIHE)=2225.472 E(IMPR)=68.312 E(VDW )=1630.820 E(ELEC)=-22855.476 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=43.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-18070.445 grad(E)=1.335 E(BOND)=582.288 E(ANGL)=233.582 | | E(DIHE)=2225.309 E(IMPR)=68.635 E(VDW )=1633.454 E(ELEC)=-22859.743 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=43.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-18070.688 grad(E)=0.849 E(BOND)=582.001 E(ANGL)=233.535 | | E(DIHE)=2225.359 E(IMPR)=68.172 E(VDW )=1632.581 E(ELEC)=-22858.348 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=43.251 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18071.933 grad(E)=0.568 E(BOND)=582.281 E(ANGL)=233.453 | | E(DIHE)=2225.229 E(IMPR)=68.179 E(VDW )=1634.167 E(ELEC)=-22861.262 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=43.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-18072.142 grad(E)=0.753 E(BOND)=582.604 E(ANGL)=233.518 | | E(DIHE)=2225.154 E(IMPR)=68.437 E(VDW )=1635.153 E(ELEC)=-22863.038 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=43.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-18073.134 grad(E)=1.013 E(BOND)=582.863 E(ANGL)=233.676 | | E(DIHE)=2225.176 E(IMPR)=68.844 E(VDW )=1637.231 E(ELEC)=-22866.888 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=43.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-18073.153 grad(E)=0.887 E(BOND)=582.804 E(ANGL)=233.638 | | E(DIHE)=2225.172 E(IMPR)=68.710 E(VDW )=1636.978 E(ELEC)=-22866.426 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=43.192 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18074.163 grad(E)=0.717 E(BOND)=582.897 E(ANGL)=233.803 | | E(DIHE)=2225.358 E(IMPR)=68.570 E(VDW )=1638.835 E(ELEC)=-22869.544 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=43.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-18074.163 grad(E)=0.717 E(BOND)=582.897 E(ANGL)=233.803 | | E(DIHE)=2225.358 E(IMPR)=68.569 E(VDW )=1638.833 E(ELEC)=-22869.541 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=43.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18075.134 grad(E)=0.513 E(BOND)=582.632 E(ANGL)=233.700 | | E(DIHE)=2225.376 E(IMPR)=68.336 E(VDW )=1640.084 E(ELEC)=-22871.191 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=43.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-18075.403 grad(E)=0.728 E(BOND)=582.567 E(ANGL)=233.712 | | E(DIHE)=2225.403 E(IMPR)=68.401 E(VDW )=1641.194 E(ELEC)=-22872.628 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=43.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-18076.521 grad(E)=0.900 E(BOND)=582.153 E(ANGL)=233.527 | | E(DIHE)=2225.398 E(IMPR)=68.673 E(VDW )=1643.578 E(ELEC)=-22875.742 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=43.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-18076.532 grad(E)=0.816 E(BOND)=582.165 E(ANGL)=233.527 | | E(DIHE)=2225.397 E(IMPR)=68.583 E(VDW )=1643.361 E(ELEC)=-22875.463 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=43.066 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18077.615 grad(E)=0.754 E(BOND)=582.111 E(ANGL)=233.519 | | E(DIHE)=2225.604 E(IMPR)=68.523 E(VDW )=1645.552 E(ELEC)=-22878.698 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=43.023 | | 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= 0.0000 ----------------------- | Etotal =-18077.617 grad(E)=0.724 E(BOND)=582.104 E(ANGL)=233.512 | | E(DIHE)=2225.595 E(IMPR)=68.500 E(VDW )=1645.464 E(ELEC)=-22878.571 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=43.025 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18078.660 grad(E)=0.615 E(BOND)=582.323 E(ANGL)=233.513 | | E(DIHE)=2225.623 E(IMPR)=68.328 E(VDW )=1647.119 E(ELEC)=-22881.320 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=43.025 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-18078.713 grad(E)=0.761 E(BOND)=582.445 E(ANGL)=233.555 | | E(DIHE)=2225.633 E(IMPR)=68.405 E(VDW )=1647.590 E(ELEC)=-22882.088 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=43.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18079.350 grad(E)=1.033 E(BOND)=582.960 E(ANGL)=233.515 | | E(DIHE)=2225.605 E(IMPR)=68.637 E(VDW )=1649.620 E(ELEC)=-22885.503 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=43.074 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-18079.486 grad(E)=0.694 E(BOND)=582.748 E(ANGL)=233.491 | | E(DIHE)=2225.611 E(IMPR)=68.352 E(VDW )=1649.014 E(ELEC)=-22884.497 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=43.059 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18080.372 grad(E)=0.488 E(BOND)=582.786 E(ANGL)=233.382 | | E(DIHE)=2225.630 E(IMPR)=68.090 E(VDW )=1650.225 E(ELEC)=-22886.362 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=43.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-18080.516 grad(E)=0.661 E(BOND)=582.916 E(ANGL)=233.394 | | E(DIHE)=2225.647 E(IMPR)=68.113 E(VDW )=1650.959 E(ELEC)=-22887.476 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=43.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-18081.240 grad(E)=1.025 E(BOND)=582.857 E(ANGL)=233.345 | | E(DIHE)=2225.632 E(IMPR)=68.191 E(VDW )=1652.934 E(ELEC)=-22890.169 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=43.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-18081.278 grad(E)=0.829 E(BOND)=582.836 E(ANGL)=233.333 | | E(DIHE)=2225.634 E(IMPR)=68.065 E(VDW )=1652.570 E(ELEC)=-22889.677 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=43.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18082.183 grad(E)=0.525 E(BOND)=583.029 E(ANGL)=233.357 | | E(DIHE)=2225.544 E(IMPR)=67.810 E(VDW )=1654.210 E(ELEC)=-22892.103 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=43.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-18082.217 grad(E)=0.618 E(BOND)=583.121 E(ANGL)=233.388 | | E(DIHE)=2225.525 E(IMPR)=67.847 E(VDW )=1654.595 E(ELEC)=-22892.665 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=43.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18083.011 grad(E)=0.445 E(BOND)=583.563 E(ANGL)=233.390 | | E(DIHE)=2225.446 E(IMPR)=67.783 E(VDW )=1655.587 E(ELEC)=-22894.760 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=43.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-18083.311 grad(E)=0.641 E(BOND)=584.244 E(ANGL)=233.517 | | E(DIHE)=2225.371 E(IMPR)=67.914 E(VDW )=1656.690 E(ELEC)=-22897.055 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=43.194 | | 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= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-18084.234 grad(E)=0.859 E(BOND)=584.890 E(ANGL)=233.461 | | E(DIHE)=2225.322 E(IMPR)=68.218 E(VDW )=1658.750 E(ELEC)=-22900.800 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=43.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-18084.257 grad(E)=0.738 E(BOND)=584.769 E(ANGL)=233.445 | | E(DIHE)=2225.326 E(IMPR)=68.097 E(VDW )=1658.469 E(ELEC)=-22900.297 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=43.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18084.944 grad(E)=0.905 E(BOND)=584.790 E(ANGL)=233.250 | | E(DIHE)=2225.204 E(IMPR)=68.437 E(VDW )=1660.331 E(ELEC)=-22902.865 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=43.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-18085.000 grad(E)=0.692 E(BOND)=584.749 E(ANGL)=233.267 | | E(DIHE)=2225.229 E(IMPR)=68.230 E(VDW )=1659.926 E(ELEC)=-22902.314 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=43.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18085.850 grad(E)=0.470 E(BOND)=584.452 E(ANGL)=233.052 | | E(DIHE)=2225.178 E(IMPR)=68.157 E(VDW )=1661.239 E(ELEC)=-22903.872 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=43.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-18085.934 grad(E)=0.603 E(BOND)=584.403 E(ANGL)=233.010 | | E(DIHE)=2225.162 E(IMPR)=68.258 E(VDW )=1661.808 E(ELEC)=-22904.535 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=43.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-18086.734 grad(E)=0.627 E(BOND)=584.255 E(ANGL)=233.064 | | E(DIHE)=2225.094 E(IMPR)=68.296 E(VDW )=1663.151 E(ELEC)=-22906.576 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=43.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18086.748 grad(E)=0.717 E(BOND)=584.259 E(ANGL)=233.089 | | E(DIHE)=2225.084 E(IMPR)=68.361 E(VDW )=1663.358 E(ELEC)=-22906.886 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=43.165 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18087.554 grad(E)=0.638 E(BOND)=584.316 E(ANGL)=233.468 | | E(DIHE)=2224.954 E(IMPR)=68.147 E(VDW )=1664.892 E(ELEC)=-22909.287 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=43.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18087.554 grad(E)=0.631 E(BOND)=584.313 E(ANGL)=233.462 | | E(DIHE)=2224.955 E(IMPR)=68.144 E(VDW )=1664.874 E(ELEC)=-22909.260 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=43.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-18088.339 grad(E)=0.618 E(BOND)=584.112 E(ANGL)=233.567 | | E(DIHE)=2224.860 E(IMPR)=68.123 E(VDW )=1666.083 E(ELEC)=-22911.010 | | E(HARM)=0.000 E(CDIH)=2.756 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-18088.395 grad(E)=0.805 E(BOND)=584.092 E(ANGL)=233.638 | | E(DIHE)=2224.829 E(IMPR)=68.237 E(VDW )=1666.510 E(ELEC)=-22911.620 | | E(HARM)=0.000 E(CDIH)=2.747 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18089.096 grad(E)=0.685 E(BOND)=583.968 E(ANGL)=233.689 | | E(DIHE)=2224.722 E(IMPR)=68.225 E(VDW )=1668.247 E(ELEC)=-22913.868 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=43.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18089.116 grad(E)=0.576 E(BOND)=583.962 E(ANGL)=233.665 | | E(DIHE)=2224.736 E(IMPR)=68.152 E(VDW )=1667.995 E(ELEC)=-22913.546 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=43.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18089.688 grad(E)=0.399 E(BOND)=583.815 E(ANGL)=233.492 | | E(DIHE)=2224.671 E(IMPR)=68.046 E(VDW )=1668.845 E(ELEC)=-22914.509 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=43.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-18089.936 grad(E)=0.539 E(BOND)=583.785 E(ANGL)=233.374 | | E(DIHE)=2224.598 E(IMPR)=68.085 E(VDW )=1669.891 E(ELEC)=-22915.678 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=43.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-18090.692 grad(E)=0.574 E(BOND)=584.044 E(ANGL)=233.232 | | E(DIHE)=2224.499 E(IMPR)=68.305 E(VDW )=1671.442 E(ELEC)=-22918.112 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=43.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-18090.695 grad(E)=0.607 E(BOND)=584.071 E(ANGL)=233.232 | | E(DIHE)=2224.493 E(IMPR)=68.337 E(VDW )=1671.535 E(ELEC)=-22918.256 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=43.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-18091.228 grad(E)=0.872 E(BOND)=584.681 E(ANGL)=233.314 | | E(DIHE)=2224.309 E(IMPR)=68.767 E(VDW )=1673.063 E(ELEC)=-22921.258 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=43.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-18091.280 grad(E)=0.658 E(BOND)=584.512 E(ANGL)=233.275 | | E(DIHE)=2224.351 E(IMPR)=68.552 E(VDW )=1672.710 E(ELEC)=-22920.572 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=43.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-18091.994 grad(E)=0.456 E(BOND)=584.962 E(ANGL)=233.384 | | E(DIHE)=2224.349 E(IMPR)=68.382 E(VDW )=1673.878 E(ELEC)=-22922.913 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=43.159 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-18092.031 grad(E)=0.555 E(BOND)=585.138 E(ANGL)=233.443 | | E(DIHE)=2224.350 E(IMPR)=68.412 E(VDW )=1674.214 E(ELEC)=-22923.579 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=43.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18092.632 grad(E)=0.565 E(BOND)=585.221 E(ANGL)=233.418 | | E(DIHE)=2224.378 E(IMPR)=68.291 E(VDW )=1675.400 E(ELEC)=-22925.344 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=43.180 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18092.640 grad(E)=0.637 E(BOND)=585.247 E(ANGL)=233.424 | | E(DIHE)=2224.382 E(IMPR)=68.319 E(VDW )=1675.561 E(ELEC)=-22925.581 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=43.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18093.302 grad(E)=0.522 E(BOND)=585.323 E(ANGL)=233.296 | | E(DIHE)=2224.311 E(IMPR)=68.313 E(VDW )=1676.948 E(ELEC)=-22927.448 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=43.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18093.307 grad(E)=0.568 E(BOND)=585.345 E(ANGL)=233.293 | | E(DIHE)=2224.305 E(IMPR)=68.344 E(VDW )=1677.082 E(ELEC)=-22927.625 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=43.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18093.889 grad(E)=0.585 E(BOND)=585.510 E(ANGL)=233.146 | | E(DIHE)=2224.323 E(IMPR)=68.409 E(VDW )=1678.255 E(ELEC)=-22929.460 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=43.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18093.895 grad(E)=0.647 E(BOND)=585.539 E(ANGL)=233.138 | | E(DIHE)=2224.325 E(IMPR)=68.453 E(VDW )=1678.386 E(ELEC)=-22929.662 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=43.210 | | E(COUP)=0.000 E(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 =-18094.420 grad(E)=0.612 E(BOND)=585.749 E(ANGL)=233.092 | | E(DIHE)=2224.379 E(IMPR)=68.430 E(VDW )=1679.697 E(ELEC)=-22931.735 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=43.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-18094.426 grad(E)=0.549 E(BOND)=585.718 E(ANGL)=233.088 | | E(DIHE)=2224.374 E(IMPR)=68.397 E(VDW )=1679.571 E(ELEC)=-22931.537 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=43.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-18094.960 grad(E)=0.379 E(BOND)=585.537 E(ANGL)=233.019 | | E(DIHE)=2224.414 E(IMPR)=68.297 E(VDW )=1680.401 E(ELEC)=-22932.647 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=43.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-18095.061 grad(E)=0.514 E(BOND)=585.479 E(ANGL)=233.011 | | E(DIHE)=2224.444 E(IMPR)=68.369 E(VDW )=1680.957 E(ELEC)=-22933.381 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=43.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-18095.738 grad(E)=0.449 E(BOND)=584.804 E(ANGL)=232.887 | | E(DIHE)=2224.501 E(IMPR)=68.408 E(VDW )=1682.075 E(ELEC)=-22934.514 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=43.353 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-18095.771 grad(E)=0.555 E(BOND)=584.669 E(ANGL)=232.885 | | E(DIHE)=2224.518 E(IMPR)=68.479 E(VDW )=1682.385 E(ELEC)=-22934.824 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=43.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-18096.029 grad(E)=1.002 E(BOND)=584.238 E(ANGL)=232.860 | | E(DIHE)=2224.495 E(IMPR)=68.768 E(VDW )=1683.759 E(ELEC)=-22936.390 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=43.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-18096.205 grad(E)=0.572 E(BOND)=584.362 E(ANGL)=232.839 | | E(DIHE)=2224.503 E(IMPR)=68.462 E(VDW )=1683.220 E(ELEC)=-22935.783 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=43.419 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18096.775 grad(E)=0.371 E(BOND)=584.294 E(ANGL)=232.797 | | E(DIHE)=2224.484 E(IMPR)=68.324 E(VDW )=1683.998 E(ELEC)=-22936.934 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=43.442 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-18096.838 grad(E)=0.472 E(BOND)=584.327 E(ANGL)=232.819 | | E(DIHE)=2224.477 E(IMPR)=68.342 E(VDW )=1684.360 E(ELEC)=-22937.461 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=43.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-18097.405 grad(E)=0.392 E(BOND)=584.381 E(ANGL)=232.957 | | E(DIHE)=2224.461 E(IMPR)=68.347 E(VDW )=1685.098 E(ELEC)=-22938.918 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=43.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-18097.464 grad(E)=0.525 E(BOND)=584.462 E(ANGL)=233.057 | | E(DIHE)=2224.457 E(IMPR)=68.432 E(VDW )=1685.428 E(ELEC)=-22939.559 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=43.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18097.734 grad(E)=0.923 E(BOND)=584.832 E(ANGL)=233.306 | | E(DIHE)=2224.447 E(IMPR)=68.692 E(VDW )=1686.392 E(ELEC)=-22941.662 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=43.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18097.863 grad(E)=0.558 E(BOND)=584.658 E(ANGL)=233.191 | | E(DIHE)=2224.450 E(IMPR)=68.443 E(VDW )=1686.040 E(ELEC)=-22940.902 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=43.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18098.324 grad(E)=0.423 E(BOND)=584.952 E(ANGL)=233.241 | | E(DIHE)=2224.353 E(IMPR)=68.366 E(VDW )=1686.608 E(ELEC)=-22942.117 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=43.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-18098.335 grad(E)=0.490 E(BOND)=585.022 E(ANGL)=233.261 | | E(DIHE)=2224.337 E(IMPR)=68.393 E(VDW )=1686.713 E(ELEC)=-22942.338 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=43.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18098.767 grad(E)=0.444 E(BOND)=585.311 E(ANGL)=233.184 | | E(DIHE)=2224.213 E(IMPR)=68.347 E(VDW )=1687.216 E(ELEC)=-22943.283 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=43.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-18098.782 grad(E)=0.534 E(BOND)=585.396 E(ANGL)=233.178 | | E(DIHE)=2224.185 E(IMPR)=68.387 E(VDW )=1687.333 E(ELEC)=-22943.498 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=43.393 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18099.252 grad(E)=0.455 E(BOND)=585.751 E(ANGL)=233.127 | | E(DIHE)=2224.140 E(IMPR)=68.381 E(VDW )=1687.952 E(ELEC)=-22944.734 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=43.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-18099.253 grad(E)=0.478 E(BOND)=585.775 E(ANGL)=233.128 | | E(DIHE)=2224.138 E(IMPR)=68.395 E(VDW )=1687.985 E(ELEC)=-22944.798 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=43.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18099.699 grad(E)=0.427 E(BOND)=585.931 E(ANGL)=233.261 | | E(DIHE)=2224.101 E(IMPR)=68.421 E(VDW )=1688.502 E(ELEC)=-22945.976 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=43.256 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-18099.714 grad(E)=0.511 E(BOND)=585.986 E(ANGL)=233.305 | | E(DIHE)=2224.094 E(IMPR)=68.473 E(VDW )=1688.619 E(ELEC)=-22946.237 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=43.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18100.051 grad(E)=0.628 E(BOND)=586.020 E(ANGL)=233.533 | | E(DIHE)=2224.095 E(IMPR)=68.495 E(VDW )=1689.195 E(ELEC)=-22947.431 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=43.187 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-18100.078 grad(E)=0.482 E(BOND)=585.996 E(ANGL)=233.473 | | E(DIHE)=2224.094 E(IMPR)=68.424 E(VDW )=1689.071 E(ELEC)=-22947.178 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=43.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18100.519 grad(E)=0.319 E(BOND)=585.760 E(ANGL)=233.490 | | E(DIHE)=2224.106 E(IMPR)=68.349 E(VDW )=1689.388 E(ELEC)=-22947.653 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=43.166 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-18100.590 grad(E)=0.419 E(BOND)=585.678 E(ANGL)=233.535 | | E(DIHE)=2224.115 E(IMPR)=68.391 E(VDW )=1689.580 E(ELEC)=-22947.933 | | E(HARM)=0.000 E(CDIH)=2.896 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-18101.095 grad(E)=0.334 E(BOND)=585.142 E(ANGL)=233.492 | | E(DIHE)=2224.104 E(IMPR)=68.512 E(VDW )=1689.930 E(ELEC)=-22948.217 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=43.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18101.145 grad(E)=0.442 E(BOND)=584.970 E(ANGL)=233.511 | | E(DIHE)=2224.102 E(IMPR)=68.622 E(VDW )=1690.085 E(ELEC)=-22948.338 | | E(HARM)=0.000 E(CDIH)=2.796 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-18101.375 grad(E)=0.878 E(BOND)=584.767 E(ANGL)=233.608 | | E(DIHE)=2224.202 E(IMPR)=68.792 E(VDW )=1690.515 E(ELEC)=-22949.199 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=43.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-18101.496 grad(E)=0.529 E(BOND)=584.804 E(ANGL)=233.547 | | E(DIHE)=2224.164 E(IMPR)=68.596 E(VDW )=1690.353 E(ELEC)=-22948.883 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=43.095 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18101.885 grad(E)=0.401 E(BOND)=584.852 E(ANGL)=233.615 | | E(DIHE)=2224.158 E(IMPR)=68.532 E(VDW )=1690.561 E(ELEC)=-22949.589 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=43.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18101.890 grad(E)=0.446 E(BOND)=584.868 E(ANGL)=233.630 | | E(DIHE)=2224.157 E(IMPR)=68.548 E(VDW )=1690.587 E(ELEC)=-22949.676 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=43.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18102.222 grad(E)=0.408 E(BOND)=584.901 E(ANGL)=233.666 | | E(DIHE)=2224.092 E(IMPR)=68.661 E(VDW )=1690.699 E(ELEC)=-22950.226 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=43.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18102.233 grad(E)=0.487 E(BOND)=584.920 E(ANGL)=233.682 | | E(DIHE)=2224.078 E(IMPR)=68.724 E(VDW )=1690.725 E(ELEC)=-22950.346 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=43.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18102.616 grad(E)=0.370 E(BOND)=584.949 E(ANGL)=233.745 | | E(DIHE)=2224.080 E(IMPR)=68.666 E(VDW )=1690.833 E(ELEC)=-22950.853 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=43.150 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-18102.622 grad(E)=0.415 E(BOND)=584.965 E(ANGL)=233.761 | | E(DIHE)=2224.081 E(IMPR)=68.682 E(VDW )=1690.849 E(ELEC)=-22950.921 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=43.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18102.978 grad(E)=0.358 E(BOND)=584.958 E(ANGL)=233.737 | | E(DIHE)=2224.069 E(IMPR)=68.540 E(VDW )=1690.928 E(ELEC)=-22951.236 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=43.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-18103.004 grad(E)=0.460 E(BOND)=584.982 E(ANGL)=233.745 | | E(DIHE)=2224.066 E(IMPR)=68.538 E(VDW )=1690.958 E(ELEC)=-22951.346 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=43.200 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18103.255 grad(E)=0.604 E(BOND)=585.116 E(ANGL)=233.712 | | E(DIHE)=2224.164 E(IMPR)=68.556 E(VDW )=1691.044 E(ELEC)=-22952.004 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=43.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-18103.288 grad(E)=0.434 E(BOND)=585.065 E(ANGL)=233.709 | | E(DIHE)=2224.138 E(IMPR)=68.486 E(VDW )=1691.020 E(ELEC)=-22951.836 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=43.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18103.634 grad(E)=0.290 E(BOND)=585.192 E(ANGL)=233.693 | | E(DIHE)=2224.255 E(IMPR)=68.498 E(VDW )=1691.078 E(ELEC)=-22952.501 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=43.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-18103.686 grad(E)=0.382 E(BOND)=585.306 E(ANGL)=233.712 | | E(DIHE)=2224.323 E(IMPR)=68.569 E(VDW )=1691.114 E(ELEC)=-22952.874 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=43.271 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-18104.066 grad(E)=0.313 E(BOND)=585.547 E(ANGL)=233.654 | | E(DIHE)=2224.424 E(IMPR)=68.541 E(VDW )=1691.186 E(ELEC)=-22953.574 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=43.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18104.089 grad(E)=0.392 E(BOND)=585.653 E(ANGL)=233.655 | | E(DIHE)=2224.457 E(IMPR)=68.574 E(VDW )=1691.210 E(ELEC)=-22953.790 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=43.259 | | 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= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-18104.268 grad(E)=0.735 E(BOND)=585.777 E(ANGL)=233.343 | | E(DIHE)=2224.513 E(IMPR)=68.879 E(VDW )=1691.279 E(ELEC)=-22954.204 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=43.251 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-18104.348 grad(E)=0.452 E(BOND)=585.704 E(ANGL)=233.436 | | E(DIHE)=2224.492 E(IMPR)=68.679 E(VDW )=1691.252 E(ELEC)=-22954.057 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=43.254 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18104.653 grad(E)=0.333 E(BOND)=585.625 E(ANGL)=233.232 | | E(DIHE)=2224.510 E(IMPR)=68.714 E(VDW )=1691.304 E(ELEC)=-22954.180 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=43.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18104.663 grad(E)=0.394 E(BOND)=585.622 E(ANGL)=233.197 | | E(DIHE)=2224.514 E(IMPR)=68.751 E(VDW )=1691.316 E(ELEC)=-22954.206 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=43.267 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18104.956 grad(E)=0.355 E(BOND)=585.441 E(ANGL)=233.160 | | E(DIHE)=2224.546 E(IMPR)=68.781 E(VDW )=1691.352 E(ELEC)=-22954.357 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=43.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-18104.975 grad(E)=0.452 E(BOND)=585.401 E(ANGL)=233.160 | | E(DIHE)=2224.556 E(IMPR)=68.832 E(VDW )=1691.365 E(ELEC)=-22954.405 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=43.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18105.243 grad(E)=0.460 E(BOND)=585.272 E(ANGL)=233.289 | | E(DIHE)=2224.528 E(IMPR)=68.837 E(VDW )=1691.431 E(ELEC)=-22954.726 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=43.333 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-18105.249 grad(E)=0.400 E(BOND)=585.280 E(ANGL)=233.268 | | E(DIHE)=2224.531 E(IMPR)=68.812 E(VDW )=1691.422 E(ELEC)=-22954.688 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=43.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18105.525 grad(E)=0.309 E(BOND)=585.204 E(ANGL)=233.372 | | E(DIHE)=2224.495 E(IMPR)=68.671 E(VDW )=1691.473 E(ELEC)=-22954.897 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=43.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18105.550 grad(E)=0.402 E(BOND)=585.195 E(ANGL)=233.427 | | E(DIHE)=2224.482 E(IMPR)=68.659 E(VDW )=1691.495 E(ELEC)=-22954.979 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=43.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18105.814 grad(E)=0.446 E(BOND)=585.031 E(ANGL)=233.540 | | E(DIHE)=2224.512 E(IMPR)=68.513 E(VDW )=1691.513 E(ELEC)=-22955.081 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=43.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-18105.818 grad(E)=0.395 E(BOND)=585.042 E(ANGL)=233.523 | | E(DIHE)=2224.509 E(IMPR)=68.509 E(VDW )=1691.511 E(ELEC)=-22955.071 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=43.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18106.119 grad(E)=0.308 E(BOND)=584.842 E(ANGL)=233.593 | | E(DIHE)=2224.529 E(IMPR)=68.450 E(VDW )=1691.475 E(ELEC)=-22955.125 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=43.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18106.126 grad(E)=0.356 E(BOND)=584.818 E(ANGL)=233.613 | | E(DIHE)=2224.533 E(IMPR)=68.462 E(VDW )=1691.470 E(ELEC)=-22955.134 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=43.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-18106.450 grad(E)=0.279 E(BOND)=584.827 E(ANGL)=233.631 | | E(DIHE)=2224.573 E(IMPR)=68.363 E(VDW )=1691.351 E(ELEC)=-22955.327 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=43.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-18106.484 grad(E)=0.368 E(BOND)=584.870 E(ANGL)=233.662 | | E(DIHE)=2224.592 E(IMPR)=68.361 E(VDW )=1691.302 E(ELEC)=-22955.411 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=43.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.028, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 464 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.326 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.306 E(NOE)= 4.684 NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 1 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 1 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.521 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.201 E(NOE)= 2.018 ========== spectrum 1 restraint 464 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.326 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.306 E(NOE)= 4.684 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.229 E(NOE)= 2.612 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.422 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.252 E(NOE)= 3.181 ========== spectrum 1 restraint 931 ========== set-i-atoms 35 LYS HG1 35 LYS HG2 set-j-atoms 53 VAL HB R= 5.501 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.271 E(NOE)= 3.668 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 5 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.828 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.060 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.110 E(NOE)= 0.608 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.086 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.196 E(NOE)= 1.926 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.521 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.201 E(NOE)= 2.018 ========== spectrum 1 restraint 231 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.413 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 402 ========== set-i-atoms 93 GLN HN set-j-atoms 94 ALA HN R= 4.212 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.172 E(NOE)= 1.479 ========== spectrum 1 restraint 428 ========== set-i-atoms 7 GLN HA set-j-atoms 8 LEU HN R= 3.325 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.185 E(NOE)= 1.703 ========== spectrum 1 restraint 431 ========== set-i-atoms 8 LEU HN set-j-atoms 8 LEU HB1 R= 3.729 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.149 E(NOE)= 1.115 ========== spectrum 1 restraint 454 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB2 R= 3.431 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.131 E(NOE)= 0.854 ========== spectrum 1 restraint 464 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB2 R= 3.326 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.306 E(NOE)= 4.684 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.871 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.191 E(NOE)= 1.820 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.692 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 528 ========== set-i-atoms 29 THR HN set-j-atoms 71 VAL HN R= 4.028 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.108 E(NOE)= 0.584 ========== spectrum 1 restraint 536 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.526 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 542 ========== set-i-atoms 47 GLU HB2 set-j-atoms 48 ASN HN R= 3.796 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.126 E(NOE)= 0.792 ========== spectrum 1 restraint 571 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.303 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.103 E(NOE)= 0.528 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.229 E(NOE)= 2.612 ========== spectrum 1 restraint 600 ========== set-i-atoms 78 VAL HB set-j-atoms 79 SER HN R= 4.215 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 605 ========== set-i-atoms 26 PRO HB1 set-j-atoms 29 THR HN R= 4.356 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 609 ========== set-i-atoms 5 HIS HN set-j-atoms 5 HIS HB1 R= 4.057 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.107 E(NOE)= 0.570 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.422 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.252 E(NOE)= 3.181 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.499 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.169 E(NOE)= 1.424 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.560 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.120 E(NOE)= 0.725 ========== spectrum 1 restraint 931 ========== set-i-atoms 35 LYS HG1 35 LYS HG2 set-j-atoms 53 VAL HB R= 5.501 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.271 E(NOE)= 3.668 ========== spectrum 1 restraint 1010 ========== set-i-atoms 54 LYS HN set-j-atoms 55 GLU HG1 55 GLU HG2 R= 5.093 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.143 E(NOE)= 1.026 ========== spectrum 1 restraint 1131 ========== set-i-atoms 97 THR HN set-j-atoms 98 GLU HB1 98 GLU HB2 R= 4.930 NOE= 0.00 (- 0.00/+ 4.83) Delta= -0.100 E(NOE)= 0.502 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 26 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 26 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 26.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.276064E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.615 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.615276 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 9 C | 10 N ) 1.274 1.329 -0.055 0.758 250.000 ( 23 CA | 23 C ) 1.465 1.525 -0.060 0.898 250.000 ( 23 C | 24 N ) 1.275 1.329 -0.054 0.738 250.000 ( 47 N | 47 CA ) 1.400 1.458 -0.058 0.843 250.000 ( 81 N | 81 CA ) 1.392 1.458 -0.066 1.087 250.000 ( 90 C | 91 N ) 1.278 1.329 -0.051 0.655 250.000 ( 93 N | 93 CA ) 1.401 1.458 -0.057 0.816 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.673 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191055E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 HN | 3 N | 3 CA ) 113.080 119.237 -6.156 0.577 50.000 ( 7 HA | 7 CA | 7 C ) 103.330 108.991 -5.661 0.488 50.000 ( 24 HN | 24 N | 24 CA ) 125.009 119.237 5.772 0.508 50.000 ( 34 HN | 34 N | 34 CA ) 113.959 119.237 -5.278 0.424 50.000 ( 34 CB | 34 CG | 34 HG ) 101.167 109.249 -8.082 0.995 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.569 108.128 5.441 0.451 50.000 ( 35 CB | 35 CG | 35 HG2 ) 103.592 108.724 -5.132 0.401 50.000 ( 35 HG2 | 35 CG | 35 CD ) 103.658 108.724 -5.065 0.391 50.000 ( 52 C | 53 N | 53 CA ) 127.706 121.654 6.052 2.789 250.000 ( 70 CB | 70 OG1 | 70 HG1 ) 103.155 109.500 -6.345 0.613 50.000 ( 75 HN | 75 N | 75 CA ) 114.148 119.237 -5.089 0.394 50.000 ( 74 C | 75 N | 75 HN ) 124.699 119.249 5.450 0.452 50.000 ( 78 N | 78 CA | 78 HA ) 100.611 108.051 -7.440 0.843 50.000 ( 78 N | 78 CA | 78 CB ) 116.602 111.488 5.114 1.992 250.000 ( 78 HA | 78 CA | 78 C ) 101.475 108.991 -7.516 0.860 50.000 ( 78 CA | 78 CB | 78 HB ) 102.553 108.278 -5.724 0.499 50.000 ( 78 CB | 78 CA | 78 C ) 114.640 109.075 5.564 2.358 250.000 ( 81 HN | 81 N | 81 CA ) 109.777 119.237 -9.460 1.363 50.000 ( 81 CA | 81 CB | 81 HB2 ) 100.390 109.283 -8.893 1.205 50.000 ( 80 C | 81 N | 81 HN ) 125.863 119.249 6.614 0.666 50.000 ( 91 CA | 91 CB | 91 HB ) 102.921 108.278 -5.357 0.437 50.000 ( 93 N | 93 CA | 93 C ) 105.505 111.140 -5.634 2.417 250.000 ( 97 CB | 97 CA | 97 C ) 114.134 109.075 5.059 1.949 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.149 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.14924 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 170.330 180.000 9.670 2.848 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -172.449 180.000 -7.551 1.737 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 172.926 180.000 7.074 1.524 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -173.806 180.000 -6.194 1.169 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 173.165 180.000 6.835 1.423 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.355 180.000 7.645 1.780 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -174.753 180.000 -5.247 0.839 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 174.714 180.000 5.286 0.851 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 172.905 180.000 7.095 1.533 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.687 180.000 -5.313 0.860 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -174.846 180.000 -5.154 0.809 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.700 180.000 5.300 0.856 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.595 180.000 -5.405 0.890 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -170.288 180.000 -9.712 2.873 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.753 180.000 -5.247 0.839 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -173.816 180.000 -6.184 1.165 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 171.751 180.000 8.249 2.073 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) 174.080 180.000 5.920 1.068 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.482 180.000 5.518 0.927 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) -172.700 180.000 -7.300 1.623 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 172.703 180.000 7.297 1.622 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -167.850 180.000 -12.150 4.497 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 22 RMS deviation= 1.543 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.54278 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 22.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4883 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4883 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 157761 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3408.841 grad(E)=2.631 E(BOND)=55.869 E(ANGL)=191.842 | | E(DIHE)=444.918 E(IMPR)=68.361 E(VDW )=-364.003 E(ELEC)=-3851.969 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=43.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4883 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_9.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= 4883 current= 0 HEAP: maximum use= 2350829 current use= 822672 X-PLOR: total CPU time= 917.1600 s X-PLOR: entry time at 23:46:27 3-Feb-04 X-PLOR: exit time at 00:01:45 4-Feb-04