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 22:43:13 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.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_4.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -1038.38 COOR>REMARK E-NOE_restraints: 25.0039 COOR>REMARK E-CDIH_restraints: 0.456387 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.097196E-02 COOR>REMARK RMS-CDIH_restraints: 0.247796 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Feb-04 22:53:43 created by user: COOR>ATOM 1 HA GLU 1 2.602 -0.941 -1.309 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.136 0.118 -2.449 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.889000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.274000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 32.330000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.974000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.759000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.824000 X-PLOR>evaluate ($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= 1661(MAXA= 36000) NBOND= 1648(MAXB= 36000) NTHETA= 2950(MAXT= 36000) NGRP= 128(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= 2309(MAXA= 36000) NBOND= 2080(MAXB= 36000) NTHETA= 3166(MAXT= 36000) NGRP= 344(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= 1823(MAXA= 36000) NBOND= 1756(MAXB= 36000) NTHETA= 3004(MAXT= 36000) NGRP= 182(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= 2471(MAXA= 36000) NBOND= 2188(MAXB= 36000) NTHETA= 3220(MAXT= 36000) NGRP= 398(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= 1823(MAXA= 36000) NBOND= 1756(MAXB= 36000) NTHETA= 3004(MAXT= 36000) NGRP= 182(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= 2471(MAXA= 36000) NBOND= 2188(MAXB= 36000) NTHETA= 3220(MAXT= 36000) NGRP= 398(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= 1940(MAXA= 36000) NBOND= 1834(MAXB= 36000) NTHETA= 3043(MAXT= 36000) NGRP= 221(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= 2588(MAXA= 36000) NBOND= 2266(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 437(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2186(MAXA= 36000) NBOND= 1998(MAXB= 36000) NTHETA= 3125(MAXT= 36000) NGRP= 303(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2834(MAXA= 36000) NBOND= 2430(MAXB= 36000) NTHETA= 3341(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2186(MAXA= 36000) NBOND= 1998(MAXB= 36000) NTHETA= 3125(MAXT= 36000) NGRP= 303(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2834(MAXA= 36000) NBOND= 2430(MAXB= 36000) NTHETA= 3341(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2198(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 307(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= 2846(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 523(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= 2231(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 318(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= 2879(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 534(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= 2231(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 318(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= 2879(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 534(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= 2396(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 373(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= 3044(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3411(MAXT= 36000) NGRP= 589(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= 2558(MAXA= 36000) NBOND= 2246(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 427(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= 3206(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 643(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2612(MAXA= 36000) NBOND= 2282(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 445(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= 3260(MAXA= 36000) NBOND= 2714(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 661(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= 2804(MAXA= 36000) NBOND= 2410(MAXB= 36000) NTHETA= 3331(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3452(MAXA= 36000) NBOND= 2842(MAXB= 36000) NTHETA= 3547(MAXT= 36000) NGRP= 725(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= 2906(MAXA= 36000) NBOND= 2478(MAXB= 36000) NTHETA= 3365(MAXT= 36000) NGRP= 543(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= 3554(MAXA= 36000) NBOND= 2910(MAXB= 36000) NTHETA= 3581(MAXT= 36000) NGRP= 759(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3023(MAXA= 36000) NBOND= 2556(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 582(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3671(MAXA= 36000) NBOND= 2988(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3110(MAXA= 36000) NBOND= 2614(MAXB= 36000) NTHETA= 3433(MAXT= 36000) NGRP= 611(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= 3758(MAXA= 36000) NBOND= 3046(MAXB= 36000) NTHETA= 3649(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3278(MAXA= 36000) NBOND= 2726(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 667(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3926(MAXA= 36000) NBOND= 3158(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 883(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3290(MAXA= 36000) NBOND= 2734(MAXB= 36000) NTHETA= 3493(MAXT= 36000) NGRP= 671(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= 3938(MAXA= 36000) NBOND= 3166(MAXB= 36000) NTHETA= 3709(MAXT= 36000) NGRP= 887(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= 3470(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 3553(MAXT= 36000) NGRP= 731(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= 4118(MAXA= 36000) NBOND= 3286(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 947(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= 3629(MAXA= 36000) NBOND= 2960(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 784(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3647(MAXA= 36000) NBOND= 2972(MAXB= 36000) NTHETA= 3612(MAXT= 36000) NGRP= 790(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= 4295(MAXA= 36000) NBOND= 3404(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 1006(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= 3815(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 846(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= 4463(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 1062(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= 3929(MAXA= 36000) NBOND= 3160(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 884(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= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(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= 4013(MAXA= 36000) NBOND= 3216(MAXB= 36000) NTHETA= 3734(MAXT= 36000) NGRP= 912(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= 4661(MAXA= 36000) NBOND= 3648(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 1128(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= 4115(MAXA= 36000) NBOND= 3284(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 946(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= 4763(MAXA= 36000) NBOND= 3716(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 1162(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= 4325(MAXA= 36000) NBOND= 3424(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 1016(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= 4973(MAXA= 36000) NBOND= 3856(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4340(MAXA= 36000) NBOND= 3434(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 1021(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= 4988(MAXA= 36000) NBOND= 3866(MAXB= 36000) NTHETA= 4059(MAXT= 36000) NGRP= 1237(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= 4400(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 1041(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= 5048(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1257(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= 4400(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 1041(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= 5048(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1257(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= 4481(MAXA= 36000) NBOND= 3528(MAXB= 36000) NTHETA= 3890(MAXT= 36000) NGRP= 1068(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= 5129(MAXA= 36000) NBOND= 3960(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 1284(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= 4616(MAXA= 36000) NBOND= 3618(MAXB= 36000) NTHETA= 3935(MAXT= 36000) NGRP= 1113(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= 5264(MAXA= 36000) NBOND= 4050(MAXB= 36000) NTHETA= 4151(MAXT= 36000) NGRP= 1329(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= 4616(MAXA= 36000) NBOND= 3618(MAXB= 36000) NTHETA= 3935(MAXT= 36000) NGRP= 1113(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= 5264(MAXA= 36000) NBOND= 4050(MAXB= 36000) NTHETA= 4151(MAXT= 36000) NGRP= 1329(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5288(MAXA= 36000) NBOND= 4066(MAXB= 36000) NTHETA= 4159(MAXT= 36000) NGRP= 1337(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4733(MAXA= 36000) NBOND= 3696(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5381(MAXA= 36000) NBOND= 4128(MAXB= 36000) NTHETA= 4190(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4733(MAXA= 36000) NBOND= 3696(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4733(MAXA= 36000) NBOND= 3696(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 3 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN: 2 atoms have been selected out of 4733 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 4733 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4733 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 4733 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4733 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4733 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4733 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3147 atoms have been selected out of 4733 SELRPN: 3147 atoms have been selected out of 4733 SELRPN: 3147 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4733 SELRPN: 1586 atoms have been selected out of 4733 SELRPN: 1586 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9441 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12142 exclusions, 4145 interactions(1-4) and 7997 GB exclusions NBONDS: found 458660 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8927.943 grad(E)=15.488 E(BOND)=149.472 E(ANGL)=98.585 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1125.898 E(ELEC)=-11018.266 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9015.380 grad(E)=14.276 E(BOND)=154.438 E(ANGL)=105.953 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1117.696 E(ELEC)=-11109.835 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9127.798 grad(E)=13.883 E(BOND)=230.613 E(ANGL)=216.422 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1094.198 E(ELEC)=-11385.399 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9272.719 grad(E)=13.013 E(BOND)=338.112 E(ANGL)=149.666 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1074.424 E(ELEC)=-11551.289 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9337.960 grad(E)=13.257 E(BOND)=545.389 E(ANGL)=107.108 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1051.878 E(ELEC)=-11758.703 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9539.681 grad(E)=12.958 E(BOND)=582.119 E(ANGL)=109.152 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1049.714 E(ELEC)=-11997.034 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9667.061 grad(E)=14.318 E(BOND)=846.284 E(ANGL)=127.720 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1057.912 E(ELEC)=-12415.346 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9987.247 grad(E)=16.464 E(BOND)=718.892 E(ANGL)=185.003 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1088.097 E(ELEC)=-12695.606 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9987.913 grad(E)=16.153 E(BOND)=719.235 E(ANGL)=174.482 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1085.653 E(ELEC)=-12683.651 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10320.431 grad(E)=14.892 E(BOND)=695.704 E(ANGL)=175.877 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1120.692 E(ELEC)=-13029.072 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10321.785 grad(E)=14.634 E(BOND)=690.338 E(ANGL)=163.586 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1117.097 E(ELEC)=-13009.175 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10458.655 grad(E)=13.567 E(BOND)=478.302 E(ANGL)=141.275 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1112.372 E(ELEC)=-12906.972 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10465.722 grad(E)=13.003 E(BOND)=506.042 E(ANGL)=124.591 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1112.888 E(ELEC)=-12925.611 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10524.735 grad(E)=12.625 E(BOND)=429.119 E(ANGL)=110.327 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1110.680 E(ELEC)=-12891.230 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10541.310 grad(E)=12.902 E(BOND)=380.338 E(ANGL)=113.850 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1109.106 E(ELEC)=-12860.971 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10588.274 grad(E)=13.193 E(BOND)=322.325 E(ANGL)=186.541 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1098.346 E(ELEC)=-12911.854 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10592.139 grad(E)=12.832 E(BOND)=332.286 E(ANGL)=159.642 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1100.436 E(ELEC)=-12900.871 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10664.513 grad(E)=12.717 E(BOND)=295.755 E(ANGL)=156.700 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1097.459 E(ELEC)=-12930.795 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10741.720 grad(E)=13.460 E(BOND)=291.050 E(ANGL)=158.251 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1098.487 E(ELEC)=-13005.877 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458884 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10922.273 grad(E)=13.668 E(BOND)=391.872 E(ANGL)=133.338 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1082.387 E(ELEC)=-13246.237 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10930.201 grad(E)=14.187 E(BOND)=435.100 E(ANGL)=145.579 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1081.655 E(ELEC)=-13308.902 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10995.344 grad(E)=14.019 E(BOND)=755.992 E(ANGL)=154.009 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1063.885 E(ELEC)=-13685.597 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11045.079 grad(E)=12.705 E(BOND)=593.750 E(ANGL)=113.889 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1068.007 E(ELEC)=-13537.093 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11081.801 grad(E)=12.550 E(BOND)=541.107 E(ANGL)=111.430 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1065.871 E(ELEC)=-13516.577 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11109.177 grad(E)=12.900 E(BOND)=474.075 E(ANGL)=116.438 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1062.548 E(ELEC)=-13478.606 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11159.237 grad(E)=13.227 E(BOND)=421.952 E(ANGL)=151.425 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1074.408 E(ELEC)=-13523.389 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11162.221 grad(E)=12.893 E(BOND)=429.003 E(ANGL)=135.452 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1071.788 E(ELEC)=-13514.832 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11222.849 grad(E)=12.941 E(BOND)=409.409 E(ANGL)=150.272 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1093.678 E(ELEC)=-13592.576 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11231.389 grad(E)=13.285 E(BOND)=414.090 E(ANGL)=166.697 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1109.141 E(ELEC)=-13637.685 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11282.559 grad(E)=12.934 E(BOND)=384.472 E(ANGL)=123.635 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1125.306 E(ELEC)=-13632.340 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11285.500 grad(E)=12.674 E(BOND)=387.874 E(ANGL)=121.663 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1121.951 E(ELEC)=-13633.356 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11322.660 grad(E)=12.552 E(BOND)=394.235 E(ANGL)=117.317 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1127.634 E(ELEC)=-13678.214 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-11385.349 grad(E)=13.187 E(BOND)=471.968 E(ANGL)=134.787 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1157.510 E(ELEC)=-13865.982 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-11431.985 grad(E)=13.898 E(BOND)=631.893 E(ANGL)=157.912 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1188.957 E(ELEC)=-14127.114 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11452.279 grad(E)=12.944 E(BOND)=559.299 E(ANGL)=129.781 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1175.191 E(ELEC)=-14032.919 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11536.491 grad(E)=12.623 E(BOND)=496.474 E(ANGL)=118.060 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1191.838 E(ELEC)=-14059.230 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459399 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-11584.407 grad(E)=12.916 E(BOND)=457.220 E(ANGL)=116.055 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1223.184 E(ELEC)=-14097.233 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-11555.384 grad(E)=15.610 E(BOND)=456.814 E(ANGL)=297.478 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1259.309 E(ELEC)=-14285.353 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11647.806 grad(E)=12.826 E(BOND)=436.691 E(ANGL)=150.173 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1237.126 E(ELEC)=-14188.165 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11699.112 grad(E)=12.532 E(BOND)=388.754 E(ANGL)=135.073 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1247.270 E(ELEC)=-14186.578 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4733 X-PLOR> vector do (refx=x) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refy=y) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refz=z) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1828 atoms have been selected out of 4733 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4733 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4733 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4733 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4733 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4733 SELRPN: 0 atoms have been selected out of 4733 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14199 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12142 exclusions, 4145 interactions(1-4) and 7997 GB exclusions NBONDS: found 459579 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 =-11699.112 grad(E)=12.532 E(BOND)=388.754 E(ANGL)=135.073 | | E(DIHE)=690.782 E(IMPR)=0.126 E(VDW )=1247.270 E(ELEC)=-14186.578 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11666.345 grad(E)=12.392 E(BOND)=381.849 E(ANGL)=134.232 | | E(DIHE)=690.735 E(IMPR)=45.261 E(VDW )=1243.173 E(ELEC)=-14186.983 | | E(HARM)=0.001 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=24.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11699.980 grad(E)=12.509 E(BOND)=388.268 E(ANGL)=135.015 | | E(DIHE)=690.778 E(IMPR)=0.126 E(VDW )=1246.984 E(ELEC)=-14186.606 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=25.000 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11660.636 grad(E)=12.541 E(BOND)=385.034 E(ANGL)=134.621 | | E(DIHE)=690.757 E(IMPR)=45.256 E(VDW )=1245.070 E(ELEC)=-14186.795 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=24.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.167 grad(E)=12.504 E(BOND)=388.163 E(ANGL)=135.002 | | E(DIHE)=690.778 E(IMPR)=0.126 E(VDW )=1246.922 E(ELEC)=-14186.612 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11657.848 grad(E)=12.613 E(BOND)=386.593 E(ANGL)=134.811 | | E(DIHE)=690.767 E(IMPR)=45.253 E(VDW )=1245.994 E(ELEC)=-14186.703 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=24.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.211 grad(E)=12.503 E(BOND)=388.138 E(ANGL)=134.999 | | E(DIHE)=690.778 E(IMPR)=0.126 E(VDW )=1246.907 E(ELEC)=-14186.613 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11656.469 grad(E)=12.649 E(BOND)=387.364 E(ANGL)=134.905 | | E(DIHE)=690.772 E(IMPR)=45.252 E(VDW )=1246.450 E(ELEC)=-14186.658 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=24.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.222 grad(E)=12.503 E(BOND)=388.133 E(ANGL)=134.998 | | E(DIHE)=690.778 E(IMPR)=0.126 E(VDW )=1246.904 E(ELEC)=-14186.614 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.784 grad(E)=12.667 E(BOND)=387.748 E(ANGL)=134.951 | | E(DIHE)=690.775 E(IMPR)=45.251 E(VDW )=1246.677 E(ELEC)=-14186.636 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.224 grad(E)=12.503 E(BOND)=388.131 E(ANGL)=134.998 | | E(DIHE)=690.778 E(IMPR)=0.126 E(VDW )=1246.903 E(ELEC)=-14186.614 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.442 grad(E)=12.676 E(BOND)=387.939 E(ANGL)=134.975 | | E(DIHE)=690.776 E(IMPR)=45.251 E(VDW )=1246.790 E(ELEC)=-14186.625 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.997 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.225 grad(E)=12.503 E(BOND)=388.131 E(ANGL)=134.998 | | E(DIHE)=690.778 E(IMPR)=0.126 E(VDW )=1246.903 E(ELEC)=-14186.614 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.271 grad(E)=12.680 E(BOND)=388.035 E(ANGL)=134.986 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.846 E(ELEC)=-14186.619 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.225 grad(E)=12.503 E(BOND)=388.131 E(ANGL)=134.998 | | E(DIHE)=690.778 E(IMPR)=0.126 E(VDW )=1246.903 E(ELEC)=-14186.614 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.311 grad(E)=12.501 E(BOND)=388.083 E(ANGL)=134.992 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.874 E(ELEC)=-14186.616 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.229 grad(E)=12.681 E(BOND)=388.059 E(ANGL)=134.989 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.860 E(ELEC)=-14186.618 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.311 grad(E)=12.501 E(BOND)=388.083 E(ANGL)=134.992 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.874 E(ELEC)=-14186.616 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.332 grad(E)=12.500 E(BOND)=388.071 E(ANGL)=134.991 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.218 grad(E)=12.681 E(BOND)=388.065 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.864 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.332 grad(E)=12.500 E(BOND)=388.071 E(ANGL)=134.991 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.213 grad(E)=12.682 E(BOND)=388.068 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.866 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.332 grad(E)=12.500 E(BOND)=388.071 E(ANGL)=134.991 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.332 grad(E)=12.500 E(BOND)=388.071 E(ANGL)=134.991 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.210 grad(E)=12.682 E(BOND)=388.069 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.866 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.332 grad(E)=12.500 E(BOND)=388.071 E(ANGL)=134.991 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.332 grad(E)=12.500 E(BOND)=388.071 E(ANGL)=134.991 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.333 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.210 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.333 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14199 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11667.534 grad(E)=12.361 E(BOND)=381.189 E(ANGL)=134.150 | | E(DIHE)=690.730 E(IMPR)=45.262 E(VDW )=1242.777 E(ELEC)=-14187.024 | | E(HARM)=0.001 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=24.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11656.072 grad(E)=12.660 E(BOND)=387.587 E(ANGL)=134.932 | | E(DIHE)=690.774 E(IMPR)=45.251 E(VDW )=1246.582 E(ELEC)=-14186.645 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.994 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.213 grad(E)=12.682 E(BOND)=388.068 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.865 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11655.209 grad(E)=12.682 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=45.250 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4733 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4733 atoms have been selected out of 4733 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1828 atoms have been selected out of 4733 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.82688 14.67499 6.56159 velocity [A/ps] : 0.00728 -0.00972 -0.01528 ang. mom. [amu A/ps] : -31570.49676 -37292.24562 47536.54199 kin. ener. [Kcal/mol] : 0.10767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.82688 14.67499 6.56159 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)=-10313.430 E(kin)=1386.904 temperature=98.306 | | Etotal =-11700.334 grad(E)=12.500 E(BOND)=388.070 E(ANGL)=134.990 | | E(DIHE)=690.777 E(IMPR)=0.126 E(VDW )=1246.867 E(ELEC)=-14186.617 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=24.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10235.427 E(kin)=1443.651 temperature=102.328 | | Etotal =-11679.078 grad(E)=14.030 E(BOND)=652.212 E(ANGL)=491.425 | | E(DIHE)=660.241 E(IMPR)=54.846 E(VDW )=740.295 E(ELEC)=-14957.267 | | E(HARM)=655.737 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=20.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10119.265 E(kin)=1425.631 temperature=101.051 | | Etotal =-11544.896 grad(E)=14.044 E(BOND)=570.733 E(ANGL)=396.766 | | E(DIHE)=668.039 E(IMPR)=58.961 E(VDW )=783.448 E(ELEC)=-14596.643 | | E(HARM)=556.013 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=14.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.629 E(kin)=88.500 temperature=6.273 | | Etotal =106.146 grad(E)=1.369 E(BOND)=57.169 E(ANGL)=79.804 | | E(DIHE)=7.629 E(IMPR)=17.127 E(VDW )=132.805 E(ELEC)=204.776 | | E(HARM)=242.193 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=5.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10501.971 E(kin)=1428.301 temperature=101.240 | | Etotal =-11930.272 grad(E)=14.132 E(BOND)=592.966 E(ANGL)=513.934 | | E(DIHE)=645.890 E(IMPR)=89.739 E(VDW )=765.041 E(ELEC)=-15212.289 | | E(HARM)=650.927 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=19.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10379.168 E(kin)=1455.174 temperature=103.145 | | Etotal =-11834.342 grad(E)=13.500 E(BOND)=573.887 E(ANGL)=466.178 | | E(DIHE)=653.538 E(IMPR)=73.629 E(VDW )=788.535 E(ELEC)=-15104.293 | | E(HARM)=691.240 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=20.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.413 E(kin)=55.751 temperature=3.952 | | Etotal =84.297 grad(E)=0.988 E(BOND)=54.476 E(ANGL)=30.841 | | E(DIHE)=3.519 E(IMPR)=10.594 E(VDW )=18.750 E(ELEC)=67.201 | | E(HARM)=23.881 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=2.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10249.216 E(kin)=1440.403 temperature=102.098 | | Etotal =-11689.619 grad(E)=13.772 E(BOND)=572.310 E(ANGL)=431.472 | | E(DIHE)=660.788 E(IMPR)=66.295 E(VDW )=785.991 E(ELEC)=-14850.468 | | E(HARM)=623.627 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=17.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.694 E(kin)=75.422 temperature=5.346 | | Etotal =173.583 grad(E)=1.224 E(BOND)=55.861 E(ANGL)=69.745 | | E(DIHE)=9.373 E(IMPR)=16.018 E(VDW )=94.873 E(ELEC)=296.060 | | E(HARM)=184.893 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=5.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10571.114 E(kin)=1455.672 temperature=103.180 | | Etotal =-12026.786 grad(E)=12.716 E(BOND)=514.543 E(ANGL)=420.336 | | E(DIHE)=663.129 E(IMPR)=70.273 E(VDW )=783.081 E(ELEC)=-15097.628 | | E(HARM)=600.903 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=15.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10556.808 E(kin)=1422.526 temperature=100.831 | | Etotal =-11979.334 grad(E)=13.044 E(BOND)=546.403 E(ANGL)=439.446 | | E(DIHE)=653.050 E(IMPR)=91.110 E(VDW )=779.089 E(ELEC)=-15126.564 | | E(HARM)=619.029 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=16.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.130 E(kin)=47.585 temperature=3.373 | | Etotal =46.558 grad(E)=0.809 E(BOND)=45.184 E(ANGL)=32.600 | | E(DIHE)=4.898 E(IMPR)=10.566 E(VDW )=18.766 E(ELEC)=33.181 | | E(HARM)=15.717 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=1.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10351.747 E(kin)=1434.444 temperature=101.675 | | Etotal =-11786.191 grad(E)=13.529 E(BOND)=563.674 E(ANGL)=434.130 | | E(DIHE)=658.209 E(IMPR)=74.567 E(VDW )=783.690 E(ELEC)=-14942.500 | | E(HARM)=622.094 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=17.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.959 E(kin)=67.956 temperature=4.817 | | Etotal =198.651 grad(E)=1.156 E(BOND)=53.944 E(ANGL)=60.094 | | E(DIHE)=8.937 E(IMPR)=18.577 E(VDW )=78.285 E(ELEC)=275.211 | | E(HARM)=151.253 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=4.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10628.687 E(kin)=1376.863 temperature=97.594 | | Etotal =-12005.550 grad(E)=13.295 E(BOND)=555.360 E(ANGL)=401.811 | | E(DIHE)=674.711 E(IMPR)=59.621 E(VDW )=776.259 E(ELEC)=-15105.348 | | E(HARM)=613.608 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=15.481 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10595.732 E(kin)=1419.197 temperature=100.595 | | Etotal =-12014.929 grad(E)=12.976 E(BOND)=539.296 E(ANGL)=420.117 | | E(DIHE)=667.942 E(IMPR)=65.176 E(VDW )=780.863 E(ELEC)=-15103.301 | | E(HARM)=594.509 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=17.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.970 E(kin)=36.711 temperature=2.602 | | Etotal =37.193 grad(E)=0.556 E(BOND)=45.486 E(ANGL)=17.935 | | E(DIHE)=3.899 E(IMPR)=3.735 E(VDW )=20.892 E(ELEC)=34.013 | | E(HARM)=10.863 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=1.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10412.743 E(kin)=1430.632 temperature=101.405 | | Etotal =-11843.375 grad(E)=13.391 E(BOND)=557.580 E(ANGL)=430.627 | | E(DIHE)=660.642 E(IMPR)=72.219 E(VDW )=782.984 E(ELEC)=-14982.700 | | E(HARM)=615.198 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=17.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.423 E(kin)=62.001 temperature=4.395 | | Etotal =199.381 grad(E)=1.066 E(BOND)=53.020 E(ANGL)=53.158 | | E(DIHE)=9.026 E(IMPR)=16.699 E(VDW )=68.608 E(ELEC)=248.884 | | E(HARM)=131.644 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=3.757 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.82876 14.67632 6.56173 velocity [A/ps] : 0.00751 0.00517 0.03514 ang. mom. [amu A/ps] : 51693.26361 26573.86953 36261.94298 kin. ener. [Kcal/mol] : 0.37271 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: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1828 atoms have been selected out of 4733 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.82876 14.67632 6.56173 velocity [A/ps] : 0.03882 0.00212 0.01806 ang. mom. [amu A/ps] : 97014.15574 77697.62842 -66422.93894 kin. ener. [Kcal/mol] : 0.51972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.82876 14.67632 6.56173 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)=-9774.964 E(kin)=2844.194 temperature=201.601 | | Etotal =-12619.158 grad(E)=13.157 E(BOND)=555.360 E(ANGL)=401.811 | | E(DIHE)=674.711 E(IMPR)=59.621 E(VDW )=776.259 E(ELEC)=-15105.348 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=15.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7985.473 E(kin)=2642.942 temperature=187.336 | | Etotal =-10628.415 grad(E)=22.879 E(BOND)=1182.173 E(ANGL)=812.207 | | E(DIHE)=656.038 E(IMPR)=74.457 E(VDW )=642.372 E(ELEC)=-14983.922 | | E(HARM)=959.405 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=22.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8673.993 E(kin)=2530.747 temperature=179.383 | | Etotal =-11204.740 grad(E)=20.545 E(BOND)=966.098 E(ANGL)=688.901 | | E(DIHE)=662.966 E(IMPR)=68.475 E(VDW )=739.986 E(ELEC)=-15114.520 | | E(HARM)=761.897 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=17.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=576.639 E(kin)=193.602 temperature=13.723 | | Etotal =481.252 grad(E)=2.137 E(BOND)=120.703 E(ANGL)=98.751 | | E(DIHE)=5.630 E(IMPR)=4.862 E(VDW )=36.967 E(ELEC)=69.888 | | E(HARM)=351.559 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=2.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8067.890 E(kin)=2746.955 temperature=194.708 | | Etotal =-10814.845 grad(E)=23.126 E(BOND)=1061.715 E(ANGL)=892.996 | | E(DIHE)=648.654 E(IMPR)=86.225 E(VDW )=746.836 E(ELEC)=-15156.773 | | E(HARM)=884.945 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=14.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8012.091 E(kin)=2840.025 temperature=201.305 | | Etotal =-10852.116 grad(E)=21.857 E(BOND)=1042.129 E(ANGL)=788.524 | | E(DIHE)=651.679 E(IMPR)=82.033 E(VDW )=672.990 E(ELEC)=-15021.108 | | E(HARM)=910.240 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=16.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.444 E(kin)=132.558 temperature=9.396 | | Etotal =130.297 grad(E)=1.390 E(BOND)=94.247 E(ANGL)=72.666 | | E(DIHE)=2.102 E(IMPR)=3.232 E(VDW )=34.653 E(ELEC)=67.167 | | E(HARM)=21.058 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=3.106 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8343.042 E(kin)=2685.386 temperature=190.344 | | Etotal =-11028.428 grad(E)=21.201 E(BOND)=1004.113 E(ANGL)=738.712 | | E(DIHE)=657.323 E(IMPR)=75.254 E(VDW )=706.488 E(ELEC)=-15067.814 | | E(HARM)=836.068 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=16.749 | | E(COUP)=0.000 E(CARB)=0.000 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)=525.684 E(kin)=226.804 temperature=16.076 | | Etotal =394.178 grad(E)=1.918 E(BOND)=114.765 E(ANGL)=99.986 | | E(DIHE)=7.064 E(IMPR)=7.937 E(VDW )=49.049 E(ELEC)=82.942 | | E(HARM)=259.846 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8078.275 E(kin)=2899.940 temperature=205.552 | | Etotal =-10978.215 grad(E)=20.826 E(BOND)=982.414 E(ANGL)=752.554 | | E(DIHE)=656.368 E(IMPR)=76.482 E(VDW )=705.203 E(ELEC)=-15009.986 | | E(HARM)=833.151 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=18.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8062.074 E(kin)=2826.275 temperature=200.330 | | Etotal =-10888.349 grad(E)=21.676 E(BOND)=1037.048 E(ANGL)=782.341 | | E(DIHE)=653.084 E(IMPR)=82.242 E(VDW )=746.459 E(ELEC)=-15059.042 | | E(HARM)=844.384 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=20.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.845 E(kin)=110.531 temperature=7.835 | | Etotal =107.970 grad(E)=1.152 E(BOND)=85.595 E(ANGL)=65.094 | | E(DIHE)=5.773 E(IMPR)=3.495 E(VDW )=22.733 E(ELEC)=50.543 | | E(HARM)=16.136 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=1.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8249.386 E(kin)=2732.349 temperature=193.673 | | Etotal =-10981.735 grad(E)=21.359 E(BOND)=1015.091 E(ANGL)=753.255 | | E(DIHE)=655.910 E(IMPR)=77.583 E(VDW )=719.812 E(ELEC)=-15064.890 | | E(HARM)=838.840 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=18.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=449.438 E(kin)=206.825 temperature=14.660 | | Etotal =334.411 grad(E)=1.716 E(BOND)=107.070 E(ANGL)=92.197 | | E(DIHE)=6.955 E(IMPR)=7.545 E(VDW )=46.165 E(ELEC)=73.857 | | E(HARM)=212.404 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=3.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8092.156 E(kin)=2755.889 temperature=195.341 | | Etotal =-10848.045 grad(E)=21.793 E(BOND)=1031.652 E(ANGL)=716.413 | | E(DIHE)=666.496 E(IMPR)=77.425 E(VDW )=785.383 E(ELEC)=-14954.344 | | E(HARM)=795.199 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=24.210 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8079.019 E(kin)=2822.372 temperature=200.054 | | Etotal =-10901.391 grad(E)=21.665 E(BOND)=1018.523 E(ANGL)=763.145 | | E(DIHE)=659.165 E(IMPR)=76.025 E(VDW )=701.604 E(ELEC)=-14992.605 | | E(HARM)=846.620 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=21.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.277 E(kin)=77.719 temperature=5.509 | | Etotal =75.466 grad(E)=0.774 E(BOND)=71.578 E(ANGL)=36.618 | | E(DIHE)=2.824 E(IMPR)=1.705 E(VDW )=25.113 E(ELEC)=30.789 | | E(HARM)=27.390 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=2.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8206.794 E(kin)=2754.855 temperature=195.268 | | Etotal =-10961.649 grad(E)=21.435 E(BOND)=1015.949 E(ANGL)=755.728 | | E(DIHE)=656.724 E(IMPR)=77.194 E(VDW )=715.260 E(ELEC)=-15046.819 | | E(HARM)=840.785 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=19.016 | | 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 200 steps ----------------------- | E(kin)+E(total)=396.260 E(kin)=187.382 temperature=13.282 | | Etotal =294.121 grad(E)=1.541 E(BOND)=99.403 E(ANGL)=82.029 | | E(DIHE)=6.345 E(IMPR)=6.624 E(VDW )=42.641 E(ELEC)=72.855 | | E(HARM)=184.487 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=3.329 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.82711 14.67688 6.55975 velocity [A/ps] : -0.00195 -0.01186 -0.02898 ang. mom. [amu A/ps] : 525.27678-127613.05726 52805.89336 kin. ener. [Kcal/mol] : 0.27835 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: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1828 atoms have been selected out of 4733 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.82711 14.67688 6.55975 velocity [A/ps] : -0.00923 -0.00228 -0.01413 ang. mom. [amu A/ps] : 27367.52869-147537.17321 -60985.34894 kin. ener. [Kcal/mol] : 0.08203 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.82711 14.67688 6.55975 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)=-7305.549 E(kin)=4337.695 temperature=307.462 | | Etotal =-11643.244 grad(E)=21.405 E(BOND)=1031.652 E(ANGL)=716.413 | | E(DIHE)=666.496 E(IMPR)=77.425 E(VDW )=785.383 E(ELEC)=-14954.344 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=24.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5261.714 E(kin)=4074.321 temperature=288.794 | | Etotal =-9336.035 grad(E)=29.034 E(BOND)=1602.736 E(ANGL)=1230.601 | | E(DIHE)=653.545 E(IMPR)=90.932 E(VDW )=631.558 E(ELEC)=-14842.173 | | E(HARM)=1270.064 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=20.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6100.738 E(kin)=3897.190 temperature=276.238 | | Etotal =-9997.928 grad(E)=27.001 E(BOND)=1427.121 E(ANGL)=1047.170 | | E(DIHE)=660.580 E(IMPR)=82.464 E(VDW )=731.816 E(ELEC)=-14965.539 | | E(HARM)=992.011 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=684.631 E(kin)=204.119 temperature=14.468 | | Etotal =599.415 grad(E)=1.798 E(BOND)=123.919 E(ANGL)=122.426 | | E(DIHE)=4.197 E(IMPR)=3.999 E(VDW )=67.968 E(ELEC)=76.670 | | E(HARM)=438.758 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=4.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5309.106 E(kin)=4159.994 temperature=294.866 | | Etotal =-9469.101 grad(E)=29.466 E(BOND)=1615.874 E(ANGL)=1239.519 | | E(DIHE)=655.448 E(IMPR)=93.588 E(VDW )=834.577 E(ELEC)=-15142.002 | | E(HARM)=1207.847 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=20.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5286.832 E(kin)=4243.492 temperature=300.785 | | Etotal =-9530.324 grad(E)=28.433 E(BOND)=1551.832 E(ANGL)=1165.546 | | E(DIHE)=655.231 E(IMPR)=93.807 E(VDW )=692.246 E(ELEC)=-14903.838 | | E(HARM)=1184.083 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=24.818 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.950 E(kin)=105.318 temperature=7.465 | | Etotal =104.287 grad(E)=1.026 E(BOND)=84.136 E(ANGL)=71.636 | | E(DIHE)=1.390 E(IMPR)=6.987 E(VDW )=72.323 E(ELEC)=115.184 | | E(HARM)=19.281 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=3.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5693.785 E(kin)=4070.341 temperature=288.512 | | Etotal =-9764.126 grad(E)=27.717 E(BOND)=1489.477 E(ANGL)=1106.358 | | E(DIHE)=657.905 E(IMPR)=88.135 E(VDW )=712.031 E(ELEC)=-14934.689 | | E(HARM)=1088.047 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=22.633 | | 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 100 steps ----------------------- | E(kin)+E(total)=632.719 E(kin)=237.401 temperature=16.827 | | Etotal =489.643 grad(E)=1.630 E(BOND)=122.905 E(ANGL)=116.461 | | E(DIHE)=4.114 E(IMPR)=8.036 E(VDW )=72.915 E(ELEC)=102.589 | | E(HARM)=325.058 E(CDIH)=1.859 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 460870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5304.849 E(kin)=4242.477 temperature=300.713 | | Etotal =-9547.326 grad(E)=27.851 E(BOND)=1525.618 E(ANGL)=1110.072 | | E(DIHE)=653.647 E(IMPR)=82.773 E(VDW )=690.884 E(ELEC)=-14795.481 | | E(HARM)=1157.737 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=18.728 | | 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)=-5316.749 E(kin)=4231.928 temperature=299.965 | | Etotal =-9548.677 grad(E)=28.355 E(BOND)=1546.300 E(ANGL)=1143.941 | | E(DIHE)=652.101 E(IMPR)=92.626 E(VDW )=759.588 E(ELEC)=-14944.984 | | E(HARM)=1173.360 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=23.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.215 E(kin)=81.433 temperature=5.772 | | Etotal =80.935 grad(E)=0.846 E(BOND)=71.900 E(ANGL)=59.551 | | E(DIHE)=1.770 E(IMPR)=3.598 E(VDW )=66.501 E(ELEC)=101.465 | | E(HARM)=17.229 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=5.286 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5568.107 E(kin)=4124.203 temperature=292.330 | | Etotal =-9692.310 grad(E)=27.930 E(BOND)=1508.418 E(ANGL)=1118.886 | | E(DIHE)=655.971 E(IMPR)=89.632 E(VDW )=727.883 E(ELEC)=-14938.120 | | E(HARM)=1116.484 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=22.757 | | 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 150 steps ----------------------- | E(kin)+E(total)=546.378 E(kin)=213.508 temperature=15.134 | | Etotal =415.129 grad(E)=1.449 E(BOND)=111.853 E(ANGL)=102.655 | | E(DIHE)=4.452 E(IMPR)=7.200 E(VDW )=74.304 E(ELEC)=102.331 | | E(HARM)=268.623 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5396.849 E(kin)=4279.733 temperature=303.354 | | Etotal =-9676.583 grad(E)=27.818 E(BOND)=1452.184 E(ANGL)=1073.113 | | E(DIHE)=667.073 E(IMPR)=77.104 E(VDW )=801.833 E(ELEC)=-14836.175 | | E(HARM)=1054.722 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=26.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5346.984 E(kin)=4249.934 temperature=301.242 | | Etotal =-9596.918 grad(E)=28.328 E(BOND)=1526.393 E(ANGL)=1111.373 | | E(DIHE)=664.513 E(IMPR)=83.810 E(VDW )=722.050 E(ELEC)=-14862.582 | | E(HARM)=1129.889 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=21.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.736 E(kin)=52.946 temperature=3.753 | | Etotal =62.407 grad(E)=0.544 E(BOND)=65.937 E(ANGL)=36.664 | | E(DIHE)=3.929 E(IMPR)=2.650 E(VDW )=30.630 E(ELEC)=57.089 | | E(HARM)=38.534 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=3.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5512.826 E(kin)=4155.636 temperature=294.558 | | Etotal =-9668.462 grad(E)=28.029 E(BOND)=1512.912 E(ANGL)=1117.008 | | E(DIHE)=658.106 E(IMPR)=88.177 E(VDW )=726.425 E(ELEC)=-14919.236 | | E(HARM)=1119.836 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=22.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=483.080 E(kin)=194.561 temperature=13.791 | | Etotal =363.220 grad(E)=1.296 E(BOND)=102.620 E(ANGL)=90.831 | | E(DIHE)=5.692 E(IMPR)=6.855 E(VDW )=66.195 E(ELEC)=98.683 | | E(HARM)=233.503 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=4.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.82908 14.67911 6.55948 velocity [A/ps] : -0.02464 0.02292 0.00734 ang. mom. [amu A/ps] : -82313.05690-275711.87696 -50010.59778 kin. ener. [Kcal/mol] : 0.33550 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: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1828 atoms have been selected out of 4733 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.82908 14.67911 6.55948 velocity [A/ps] : 0.03027 0.01295 0.00765 ang. mom. [amu A/ps] : 64045.12720 74012.48731 -9009.36606 kin. ener. [Kcal/mol] : 0.32317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.82908 14.67911 6.55948 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)=-5192.932 E(kin)=5538.373 temperature=392.568 | | Etotal =-10731.305 grad(E)=27.381 E(BOND)=1452.184 E(ANGL)=1073.113 | | E(DIHE)=667.073 E(IMPR)=77.104 E(VDW )=801.833 E(ELEC)=-14836.175 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=26.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2507.763 E(kin)=5494.102 temperature=389.430 | | Etotal =-8001.865 grad(E)=33.947 E(BOND)=2067.276 E(ANGL)=1517.795 | | E(DIHE)=660.255 E(IMPR)=104.392 E(VDW )=560.935 E(ELEC)=-14528.731 | | E(HARM)=1579.320 E(CDIH)=10.672 E(NCS )=0.000 E(NOE )=26.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3603.217 E(kin)=5203.821 temperature=368.854 | | Etotal =-8807.038 grad(E)=32.006 E(BOND)=1862.176 E(ANGL)=1363.443 | | E(DIHE)=667.213 E(IMPR)=94.524 E(VDW )=694.626 E(ELEC)=-14740.848 | | E(HARM)=1219.164 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=24.823 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=885.820 E(kin)=218.784 temperature=15.508 | | Etotal =759.895 grad(E)=1.531 E(BOND)=140.241 E(ANGL)=124.328 | | E(DIHE)=3.856 E(IMPR)=8.915 E(VDW )=117.901 E(ELEC)=137.063 | | E(HARM)=548.941 E(CDIH)=2.123 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 | ------------------------------------------------------------------------------- NBONDS: found 461691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2493.131 E(kin)=5572.255 temperature=394.970 | | Etotal =-8065.386 grad(E)=34.017 E(BOND)=2061.088 E(ANGL)=1597.594 | | E(DIHE)=655.595 E(IMPR)=104.438 E(VDW )=840.535 E(ELEC)=-14885.878 | | E(HARM)=1520.999 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=25.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2491.832 E(kin)=5643.249 temperature=400.002 | | Etotal =-8135.080 grad(E)=33.604 E(BOND)=2038.235 E(ANGL)=1508.177 | | E(DIHE)=658.842 E(IMPR)=105.273 E(VDW )=715.196 E(ELEC)=-14660.056 | | E(HARM)=1456.248 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=33.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.974 E(kin)=71.220 temperature=5.048 | | Etotal =69.436 grad(E)=0.514 E(BOND)=86.833 E(ANGL)=54.333 | | E(DIHE)=3.169 E(IMPR)=1.502 E(VDW )=79.185 E(ELEC)=88.118 | | E(HARM)=39.244 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3047.525 E(kin)=5423.535 temperature=384.428 | | Etotal =-8471.059 grad(E)=32.805 E(BOND)=1950.206 E(ANGL)=1435.810 | | E(DIHE)=663.028 E(IMPR)=99.899 E(VDW )=704.911 E(ELEC)=-14700.452 | | E(HARM)=1337.706 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=29.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=837.395 E(kin)=273.393 temperature=19.378 | | Etotal =635.620 grad(E)=1.393 E(BOND)=146.126 E(ANGL)=120.174 | | E(DIHE)=5.475 E(IMPR)=8.352 E(VDW )=100.952 E(ELEC)=122.096 | | E(HARM)=406.805 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=6.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2563.855 E(kin)=5655.917 temperature=400.900 | | Etotal =-8219.772 grad(E)=33.299 E(BOND)=1986.933 E(ANGL)=1509.052 | | E(DIHE)=653.740 E(IMPR)=92.628 E(VDW )=669.453 E(ELEC)=-14573.717 | | E(HARM)=1416.735 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=20.396 | | 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)=-2538.976 E(kin)=5655.991 temperature=400.905 | | Etotal =-8194.966 grad(E)=33.548 E(BOND)=2029.908 E(ANGL)=1487.848 | | E(DIHE)=655.739 E(IMPR)=101.255 E(VDW )=772.419 E(ELEC)=-14711.601 | | E(HARM)=1433.886 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=26.580 | | 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)=46.965 E(kin)=66.875 temperature=4.740 | | Etotal =76.038 grad(E)=0.508 E(BOND)=74.621 E(ANGL)=42.535 | | E(DIHE)=3.562 E(IMPR)=6.865 E(VDW )=70.219 E(ELEC)=91.361 | | E(HARM)=43.431 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=3.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2878.008 E(kin)=5501.020 temperature=389.920 | | Etotal =-8379.028 grad(E)=33.053 E(BOND)=1976.773 E(ANGL)=1453.156 | | E(DIHE)=660.598 E(IMPR)=100.351 E(VDW )=727.413 E(ELEC)=-14704.168 | | E(HARM)=1369.766 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=28.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=725.048 E(kin)=251.650 temperature=17.837 | | Etotal =536.850 grad(E)=1.226 E(BOND)=132.299 E(ANGL)=104.080 | | E(DIHE)=6.001 E(IMPR)=7.913 E(VDW )=97.214 E(ELEC)=112.908 | | E(HARM)=336.171 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=6.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2581.525 E(kin)=5691.609 temperature=403.430 | | Etotal =-8273.134 grad(E)=33.354 E(BOND)=1964.922 E(ANGL)=1454.211 | | E(DIHE)=673.709 E(IMPR)=98.536 E(VDW )=733.662 E(ELEC)=-14532.069 | | E(HARM)=1289.816 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=36.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2531.119 E(kin)=5648.176 temperature=400.351 | | Etotal =-8179.296 grad(E)=33.574 E(BOND)=2010.375 E(ANGL)=1465.977 | | E(DIHE)=662.754 E(IMPR)=92.675 E(VDW )=712.104 E(ELEC)=-14563.703 | | E(HARM)=1405.233 E(CDIH)=9.450 E(NCS )=0.000 E(NOE )=25.838 | | 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)=20.463 E(kin)=51.715 temperature=3.666 | | Etotal =55.581 grad(E)=0.258 E(BOND)=84.296 E(ANGL)=35.373 | | E(DIHE)=4.935 E(IMPR)=3.735 E(VDW )=27.725 E(ELEC)=65.629 | | E(HARM)=48.766 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2791.286 E(kin)=5537.809 temperature=392.528 | | Etotal =-8329.095 grad(E)=33.183 E(BOND)=1985.173 E(ANGL)=1456.361 | | E(DIHE)=661.137 E(IMPR)=98.432 E(VDW )=723.586 E(ELEC)=-14669.052 | | E(HARM)=1378.633 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=27.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=645.707 E(kin)=228.527 temperature=16.198 | | Etotal =473.718 grad(E)=1.093 E(BOND)=122.945 E(ANGL)=92.023 | | E(DIHE)=5.829 E(IMPR)=7.842 E(VDW )=85.580 E(ELEC)=119.739 | | E(HARM)=292.556 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=5.779 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.82945 14.67600 6.56062 velocity [A/ps] : 0.02220 0.00560 -0.00144 ang. mom. [amu A/ps] : 215993.02320 -93477.89855 49069.70873 kin. ener. [Kcal/mol] : 0.14879 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: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1828 atoms have been selected out of 4733 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.82945 14.67600 6.56062 velocity [A/ps] : 0.00201 0.00594 -0.01584 ang. mom. [amu A/ps] : 12649.30056 11763.90806 174436.37061 kin. ener. [Kcal/mol] : 0.08209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.82945 14.67600 6.56062 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)=-2431.504 E(kin)=7131.446 temperature=505.487 | | Etotal =-9562.950 grad(E)=32.863 E(BOND)=1964.922 E(ANGL)=1454.211 | | E(DIHE)=673.709 E(IMPR)=98.536 E(VDW )=733.662 E(ELEC)=-14532.069 | | E(HARM)=0.000 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=36.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=342.339 E(kin)=6802.337 temperature=482.160 | | Etotal =-6459.998 grad(E)=38.653 E(BOND)=2604.620 E(ANGL)=1905.432 | | E(DIHE)=654.382 E(IMPR)=109.413 E(VDW )=589.961 E(ELEC)=-14319.402 | | E(HARM)=1946.526 E(CDIH)=7.790 E(NCS )=0.000 E(NOE )=41.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-875.595 E(kin)=6593.227 temperature=467.338 | | Etotal =-7468.822 grad(E)=36.509 E(BOND)=2333.930 E(ANGL)=1713.374 | | E(DIHE)=657.999 E(IMPR)=107.494 E(VDW )=681.433 E(ELEC)=-14451.907 | | E(HARM)=1446.730 E(CDIH)=9.744 E(NCS )=0.000 E(NOE )=32.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=971.675 E(kin)=244.896 temperature=17.359 | | Etotal =893.472 grad(E)=1.462 E(BOND)=160.003 E(ANGL)=127.511 | | E(DIHE)=5.634 E(IMPR)=6.940 E(VDW )=70.476 E(ELEC)=106.885 | | E(HARM)=653.932 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=6.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=270.335 E(kin)=7009.565 temperature=496.848 | | Etotal =-6739.231 grad(E)=38.528 E(BOND)=2590.940 E(ANGL)=1944.927 | | E(DIHE)=656.130 E(IMPR)=113.407 E(VDW )=693.184 E(ELEC)=-14520.142 | | E(HARM)=1742.035 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=29.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=317.140 E(kin)=7071.871 temperature=501.264 | | Etotal =-6754.730 grad(E)=38.144 E(BOND)=2522.729 E(ANGL)=1870.914 | | E(DIHE)=653.553 E(IMPR)=109.592 E(VDW )=623.222 E(ELEC)=-14328.637 | | E(HARM)=1746.876 E(CDIH)=10.499 E(NCS )=0.000 E(NOE )=36.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.914 E(kin)=95.639 temperature=6.779 | | Etotal =114.007 grad(E)=0.524 E(BOND)=97.623 E(ANGL)=53.815 | | E(DIHE)=4.424 E(IMPR)=3.344 E(VDW )=43.058 E(ELEC)=86.078 | | E(HARM)=77.519 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=3.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-279.227 E(kin)=6832.549 temperature=484.301 | | Etotal =-7111.776 grad(E)=37.326 E(BOND)=2428.329 E(ANGL)=1792.144 | | E(DIHE)=655.776 E(IMPR)=108.543 E(VDW )=652.328 E(ELEC)=-14390.272 | | E(HARM)=1596.803 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=34.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=911.297 E(kin)=303.044 temperature=21.480 | | Etotal =730.155 grad(E)=1.370 E(BOND)=162.717 E(ANGL)=125.627 | | E(DIHE)=5.532 E(IMPR)=5.547 E(VDW )=65.250 E(ELEC)=114.960 | | E(HARM)=489.224 E(CDIH)=3.182 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 | ------------------------------------------------------------------------------- NBONDS: found 462061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=350.894 E(kin)=7157.361 temperature=507.324 | | Etotal =-6806.468 grad(E)=37.907 E(BOND)=2500.572 E(ANGL)=1816.676 | | E(DIHE)=663.722 E(IMPR)=106.886 E(VDW )=584.238 E(ELEC)=-14218.355 | | E(HARM)=1698.729 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=32.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=322.374 E(kin)=7043.470 temperature=499.251 | | Etotal =-6721.097 grad(E)=38.131 E(BOND)=2512.541 E(ANGL)=1880.065 | | E(DIHE)=660.701 E(IMPR)=109.694 E(VDW )=693.868 E(ELEC)=-14357.198 | | E(HARM)=1737.130 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=31.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.350 E(kin)=64.076 temperature=4.542 | | Etotal =73.610 grad(E)=0.530 E(BOND)=72.375 E(ANGL)=51.897 | | E(DIHE)=2.501 E(IMPR)=2.989 E(VDW )=54.178 E(ELEC)=87.576 | | E(HARM)=18.734 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=1.804 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-78.694 E(kin)=6902.856 temperature=489.284 | | Etotal =-6981.550 grad(E)=37.594 E(BOND)=2456.400 E(ANGL)=1821.451 | | E(DIHE)=657.418 E(IMPR)=108.927 E(VDW )=666.174 E(ELEC)=-14379.247 | | E(HARM)=1643.579 E(CDIH)=10.227 E(NCS )=0.000 E(NOE )=33.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=796.678 E(kin)=269.218 temperature=19.083 | | Etotal =625.413 grad(E)=1.220 E(BOND)=144.821 E(ANGL)=114.617 | | E(DIHE)=5.280 E(IMPR)=4.877 E(VDW )=64.809 E(ELEC)=107.751 | | E(HARM)=405.035 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=4.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=202.923 E(kin)=7125.384 temperature=505.058 | | Etotal =-6922.461 grad(E)=37.439 E(BOND)=2393.334 E(ANGL)=1802.012 | | E(DIHE)=665.008 E(IMPR)=101.425 E(VDW )=702.962 E(ELEC)=-14288.294 | | E(HARM)=1652.758 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=38.712 | | 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 50 steps ----------------------------- | E(kin)+E(total)=269.891 E(kin)=7077.603 temperature=501.671 | | Etotal =-6807.712 grad(E)=38.093 E(BOND)=2492.595 E(ANGL)=1828.069 | | E(DIHE)=667.726 E(IMPR)=105.189 E(VDW )=648.981 E(ELEC)=-14303.976 | | E(HARM)=1708.927 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=34.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.572 E(kin)=47.222 temperature=3.347 | | Etotal =55.343 grad(E)=0.382 E(BOND)=84.505 E(ANGL)=46.039 | | E(DIHE)=3.109 E(IMPR)=2.407 E(VDW )=39.321 E(ELEC)=74.874 | | E(HARM)=40.524 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=8.453 E(kin)=6946.543 temperature=492.381 | | Etotal =-6938.090 grad(E)=37.719 E(BOND)=2465.449 E(ANGL)=1823.106 | | E(DIHE)=659.995 E(IMPR)=107.992 E(VDW )=661.876 E(ELEC)=-14360.430 | | E(HARM)=1659.916 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=33.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=706.427 E(kin)=246.256 temperature=17.455 | | Etotal =547.529 grad(E)=1.095 E(BOND)=133.270 E(ANGL)=101.936 | | E(DIHE)=6.576 E(IMPR)=4.681 E(VDW )=59.935 E(ELEC)=105.695 | | E(HARM)=352.493 E(CDIH)=3.395 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.02795 -0.05461 -0.10063 ang. mom. [amu A/ps] : -94399.49054-193088.77120 103129.78093 kin. ener. [Kcal/mol] : 3.92817 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: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4733 SELRPN: 0 atoms have been selected out of 4733 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.06545 -0.00227 -0.02319 ang. mom. [amu A/ps] : -64513.13054 -57860.73027-107764.80283 kin. ener. [Kcal/mol] : 1.36502 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 12142 exclusions, 4145 interactions(1-4) and 7997 GB exclusions NBONDS: found 461910 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)=-258.009 E(kin)=6987.195 temperature=495.263 | | Etotal =-7245.204 grad(E)=36.979 E(BOND)=2393.334 E(ANGL)=1802.012 | | E(DIHE)=1995.023 E(IMPR)=101.425 E(VDW )=702.962 E(ELEC)=-14288.294 | | E(HARM)=0.000 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=38.712 | | 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 462318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-301.248 E(kin)=7088.786 temperature=502.463 | | Etotal =-7390.034 grad(E)=37.239 E(BOND)=2361.489 E(ANGL)=2051.281 | | E(DIHE)=1676.810 E(IMPR)=143.962 E(VDW )=556.876 E(ELEC)=-14247.402 | | E(HARM)=0.000 E(CDIH)=13.080 E(NCS )=0.000 E(NOE )=53.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-193.076 E(kin)=7062.759 temperature=500.619 | | Etotal =-7255.835 grad(E)=36.750 E(BOND)=2392.373 E(ANGL)=1973.635 | | E(DIHE)=1796.076 E(IMPR)=131.375 E(VDW )=706.216 E(ELEC)=-14306.463 | | E(HARM)=0.000 E(CDIH)=10.885 E(NCS )=0.000 E(NOE )=40.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.484 E(kin)=72.745 temperature=5.156 | | Etotal =99.179 grad(E)=0.365 E(BOND)=73.036 E(ANGL)=77.704 | | E(DIHE)=87.385 E(IMPR)=11.122 E(VDW )=67.975 E(ELEC)=40.786 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=5.563 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-841.277 E(kin)=7153.756 temperature=507.069 | | Etotal =-7995.033 grad(E)=36.017 E(BOND)=2209.467 E(ANGL)=2075.905 | | E(DIHE)=1688.333 E(IMPR)=172.530 E(VDW )=530.757 E(ELEC)=-14728.113 | | E(HARM)=0.000 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=47.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-631.722 E(kin)=7122.124 temperature=504.827 | | Etotal =-7753.846 grad(E)=36.078 E(BOND)=2313.054 E(ANGL)=2050.727 | | E(DIHE)=1664.202 E(IMPR)=163.106 E(VDW )=486.752 E(ELEC)=-14500.957 | | E(HARM)=0.000 E(CDIH)=13.375 E(NCS )=0.000 E(NOE )=55.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.202 E(kin)=68.538 temperature=4.858 | | Etotal =124.343 grad(E)=0.528 E(BOND)=61.309 E(ANGL)=39.738 | | E(DIHE)=10.787 E(IMPR)=7.332 E(VDW )=27.704 E(ELEC)=108.440 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=15.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-412.399 E(kin)=7092.442 temperature=502.723 | | Etotal =-7504.841 grad(E)=36.414 E(BOND)=2352.713 E(ANGL)=2012.181 | | E(DIHE)=1730.139 E(IMPR)=147.241 E(VDW )=596.484 E(ELEC)=-14403.710 | | E(HARM)=0.000 E(CDIH)=12.130 E(NCS )=0.000 E(NOE )=47.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=242.332 E(kin)=76.653 temperature=5.433 | | Etotal =273.226 grad(E)=0.565 E(BOND)=78.226 E(ANGL)=72.762 | | E(DIHE)=90.686 E(IMPR)=18.451 E(VDW )=121.389 E(ELEC)=127.154 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=14.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1043.908 E(kin)=7040.617 temperature=499.049 | | Etotal =-8084.525 grad(E)=36.550 E(BOND)=2260.098 E(ANGL)=2120.947 | | E(DIHE)=1659.402 E(IMPR)=174.185 E(VDW )=520.916 E(ELEC)=-14894.074 | | E(HARM)=0.000 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=63.423 | | 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)=-951.926 E(kin)=7077.906 temperature=501.692 | | Etotal =-8029.832 grad(E)=35.682 E(BOND)=2272.806 E(ANGL)=2069.406 | | E(DIHE)=1670.354 E(IMPR)=172.339 E(VDW )=544.010 E(ELEC)=-14832.339 | | E(HARM)=0.000 E(CDIH)=13.949 E(NCS )=0.000 E(NOE )=59.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.354 E(kin)=62.702 temperature=4.444 | | Etotal =86.729 grad(E)=0.584 E(BOND)=58.332 E(ANGL)=52.713 | | E(DIHE)=8.093 E(IMPR)=4.767 E(VDW )=33.732 E(ELEC)=44.483 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=7.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-592.241 E(kin)=7087.597 temperature=502.379 | | Etotal =-7679.838 grad(E)=36.170 E(BOND)=2326.078 E(ANGL)=2031.256 | | E(DIHE)=1710.211 E(IMPR)=155.607 E(VDW )=578.993 E(ELEC)=-14546.587 | | E(HARM)=0.000 E(CDIH)=12.736 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 150 steps ----------------------- | E(kin)+E(total)=323.651 E(kin)=72.626 temperature=5.148 | | Etotal =336.932 grad(E)=0.667 E(BOND)=81.442 E(ANGL)=71.996 | | E(DIHE)=79.365 E(IMPR)=19.352 E(VDW )=103.993 E(ELEC)=228.617 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=13.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1294.606 E(kin)=7072.057 temperature=501.278 | | Etotal =-8366.663 grad(E)=35.435 E(BOND)=2188.119 E(ANGL)=2007.406 | | E(DIHE)=1613.809 E(IMPR)=174.249 E(VDW )=652.258 E(ELEC)=-15075.491 | | E(HARM)=0.000 E(CDIH)=18.423 E(NCS )=0.000 E(NOE )=54.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1208.987 E(kin)=7084.517 temperature=502.161 | | Etotal =-8293.504 grad(E)=35.394 E(BOND)=2240.686 E(ANGL)=2013.236 | | E(DIHE)=1635.467 E(IMPR)=173.630 E(VDW )=588.700 E(ELEC)=-15012.750 | | E(HARM)=0.000 E(CDIH)=13.852 E(NCS )=0.000 E(NOE )=53.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.486 E(kin)=60.640 temperature=4.298 | | Etotal =80.613 grad(E)=0.587 E(BOND)=52.678 E(ANGL)=59.178 | | E(DIHE)=17.457 E(IMPR)=4.675 E(VDW )=35.868 E(ELEC)=55.159 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=11.807 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-746.428 E(kin)=7086.827 temperature=502.325 | | Etotal =-7833.254 grad(E)=35.976 E(BOND)=2304.730 E(ANGL)=2026.751 | | E(DIHE)=1691.525 E(IMPR)=160.112 E(VDW )=581.419 E(ELEC)=-14663.127 | | E(HARM)=0.000 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=52.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=388.446 E(kin)=69.835 temperature=4.950 | | Etotal =396.708 grad(E)=0.730 E(BOND)=83.878 E(ANGL)=69.455 | | E(DIHE)=76.471 E(IMPR)=18.635 E(VDW )=91.925 E(ELEC)=284.087 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=13.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1578.270 E(kin)=7177.758 temperature=508.770 | | Etotal =-8756.028 grad(E)=34.101 E(BOND)=2177.185 E(ANGL)=1965.762 | | E(DIHE)=1584.364 E(IMPR)=186.577 E(VDW )=707.762 E(ELEC)=-15457.128 | | E(HARM)=0.000 E(CDIH)=15.016 E(NCS )=0.000 E(NOE )=64.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1437.574 E(kin)=7089.274 temperature=502.498 | | Etotal =-8526.848 grad(E)=35.136 E(BOND)=2217.598 E(ANGL)=1982.439 | | E(DIHE)=1603.816 E(IMPR)=176.318 E(VDW )=667.560 E(ELEC)=-15248.525 | | E(HARM)=0.000 E(CDIH)=14.579 E(NCS )=0.000 E(NOE )=59.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.775 E(kin)=78.300 temperature=5.550 | | Etotal =130.867 grad(E)=0.826 E(BOND)=58.414 E(ANGL)=59.639 | | E(DIHE)=7.385 E(IMPR)=7.597 E(VDW )=31.604 E(ELEC)=87.481 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=8.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-884.657 E(kin)=7087.316 temperature=502.359 | | Etotal =-7971.973 grad(E)=35.808 E(BOND)=2287.303 E(ANGL)=2017.889 | | E(DIHE)=1673.983 E(IMPR)=163.354 E(VDW )=598.648 E(ELEC)=-14780.207 | | E(HARM)=0.000 E(CDIH)=13.328 E(NCS )=0.000 E(NOE )=53.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=446.154 E(kin)=71.615 temperature=5.076 | | Etotal =454.201 grad(E)=0.822 E(BOND)=86.750 E(ANGL)=69.891 | | E(DIHE)=76.941 E(IMPR)=18.203 E(VDW )=90.262 E(ELEC)=347.743 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=12.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1780.774 E(kin)=7086.982 temperature=502.336 | | Etotal =-8867.756 grad(E)=34.026 E(BOND)=2197.664 E(ANGL)=1936.656 | | E(DIHE)=1546.284 E(IMPR)=187.737 E(VDW )=658.938 E(ELEC)=-15469.228 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=65.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.364 E(kin)=7076.706 temperature=501.607 | | Etotal =-8789.070 grad(E)=34.878 E(BOND)=2197.341 E(ANGL)=2003.332 | | E(DIHE)=1543.073 E(IMPR)=179.468 E(VDW )=678.710 E(ELEC)=-15464.041 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=59.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.505 E(kin)=63.978 temperature=4.535 | | Etotal =86.872 grad(E)=0.667 E(BOND)=55.998 E(ANGL)=63.716 | | E(DIHE)=12.768 E(IMPR)=4.244 E(VDW )=23.249 E(ELEC)=33.806 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=8.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1022.608 E(kin)=7085.548 temperature=502.234 | | Etotal =-8108.156 grad(E)=35.653 E(BOND)=2272.310 E(ANGL)=2015.462 | | E(DIHE)=1652.165 E(IMPR)=166.039 E(VDW )=611.991 E(ELEC)=-14894.179 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=54.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=511.654 E(kin)=70.511 temperature=4.998 | | Etotal =515.657 grad(E)=0.870 E(BOND)=88.983 E(ANGL)=69.113 | | E(DIHE)=85.678 E(IMPR)=17.754 E(VDW )=88.146 E(ELEC)=407.321 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=12.275 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1885.227 E(kin)=7124.560 temperature=504.999 | | Etotal =-9009.787 grad(E)=34.413 E(BOND)=2205.682 E(ANGL)=1966.495 | | E(DIHE)=1557.578 E(IMPR)=167.967 E(VDW )=573.533 E(ELEC)=-15539.592 | | E(HARM)=0.000 E(CDIH)=11.860 E(NCS )=0.000 E(NOE )=46.689 | | 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)=-1784.888 E(kin)=7068.875 temperature=501.052 | | Etotal =-8853.764 grad(E)=34.838 E(BOND)=2174.421 E(ANGL)=2010.394 | | E(DIHE)=1551.810 E(IMPR)=177.225 E(VDW )=606.014 E(ELEC)=-15446.613 | | E(HARM)=0.000 E(CDIH)=13.605 E(NCS )=0.000 E(NOE )=59.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.140 E(kin)=55.921 temperature=3.964 | | Etotal =80.040 grad(E)=0.566 E(BOND)=42.151 E(ANGL)=56.308 | | E(DIHE)=9.501 E(IMPR)=6.497 E(VDW )=18.038 E(ELEC)=45.428 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=8.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1131.505 E(kin)=7083.166 temperature=502.065 | | Etotal =-8214.671 grad(E)=35.537 E(BOND)=2258.326 E(ANGL)=2014.738 | | E(DIHE)=1637.828 E(IMPR)=167.637 E(VDW )=611.137 E(ELEC)=-14973.098 | | E(HARM)=0.000 E(CDIH)=13.417 E(NCS )=0.000 E(NOE )=55.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=543.850 E(kin)=68.864 temperature=4.881 | | Etotal =544.889 grad(E)=0.881 E(BOND)=90.631 E(ANGL)=67.456 | | E(DIHE)=86.822 E(IMPR)=17.074 E(VDW )=81.918 E(ELEC)=424.114 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=11.929 | | 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 505034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1969.599 E(kin)=7070.454 temperature=501.164 | | Etotal =-9040.053 grad(E)=34.244 E(BOND)=2189.026 E(ANGL)=1974.196 | | E(DIHE)=1556.261 E(IMPR)=171.553 E(VDW )=632.870 E(ELEC)=-15631.911 | | E(HARM)=0.000 E(CDIH)=13.893 E(NCS )=0.000 E(NOE )=54.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1922.134 E(kin)=7063.337 temperature=500.660 | | Etotal =-8985.471 grad(E)=34.690 E(BOND)=2154.362 E(ANGL)=1984.000 | | E(DIHE)=1548.272 E(IMPR)=168.577 E(VDW )=620.222 E(ELEC)=-15529.599 | | E(HARM)=0.000 E(CDIH)=14.525 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 50 steps ----------------------- | E(kin)+E(total)=19.137 E(kin)=55.840 temperature=3.958 | | Etotal =60.971 grad(E)=0.533 E(BOND)=49.635 E(ANGL)=52.480 | | E(DIHE)=7.494 E(IMPR)=3.713 E(VDW )=22.694 E(ELEC)=44.804 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=6.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1230.334 E(kin)=7080.687 temperature=501.889 | | Etotal =-8311.021 grad(E)=35.431 E(BOND)=2245.330 E(ANGL)=2010.896 | | E(DIHE)=1626.634 E(IMPR)=167.755 E(VDW )=612.273 E(ELEC)=-15042.661 | | E(HARM)=0.000 E(CDIH)=13.555 E(NCS )=0.000 E(NOE )=55.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=572.029 E(kin)=67.692 temperature=4.798 | | Etotal =570.297 grad(E)=0.890 E(BOND)=93.152 E(ANGL)=66.552 | | E(DIHE)=86.487 E(IMPR)=16.028 E(VDW )=77.105 E(ELEC)=437.621 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=11.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1943.006 E(kin)=7085.154 temperature=502.206 | | Etotal =-9028.160 grad(E)=34.746 E(BOND)=2200.897 E(ANGL)=1955.645 | | E(DIHE)=1567.364 E(IMPR)=169.467 E(VDW )=553.674 E(ELEC)=-15540.507 | | E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=54.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1952.724 E(kin)=7052.431 temperature=499.887 | | Etotal =-9005.155 grad(E)=34.706 E(BOND)=2158.393 E(ANGL)=2000.290 | | E(DIHE)=1565.546 E(IMPR)=176.925 E(VDW )=594.715 E(ELEC)=-15570.414 | | E(HARM)=0.000 E(CDIH)=12.474 E(NCS )=0.000 E(NOE )=56.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.277 E(kin)=50.361 temperature=3.570 | | Etotal =58.422 grad(E)=0.284 E(BOND)=52.988 E(ANGL)=34.277 | | E(DIHE)=8.059 E(IMPR)=4.009 E(VDW )=38.750 E(ELEC)=66.251 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1310.599 E(kin)=7077.548 temperature=501.667 | | Etotal =-8388.147 grad(E)=35.350 E(BOND)=2235.670 E(ANGL)=2009.718 | | E(DIHE)=1619.846 E(IMPR)=168.774 E(VDW )=610.322 E(ELEC)=-15101.300 | | E(HARM)=0.000 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=55.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=585.268 E(kin)=66.587 temperature=4.720 | | Etotal =580.576 grad(E)=0.875 E(BOND)=93.657 E(ANGL)=63.865 | | E(DIHE)=83.814 E(IMPR)=15.442 E(VDW )=74.040 E(ELEC)=445.229 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=10.904 | | 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 520775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2122.987 E(kin)=7032.713 temperature=498.489 | | Etotal =-9155.700 grad(E)=34.465 E(BOND)=2184.286 E(ANGL)=1983.369 | | E(DIHE)=1532.719 E(IMPR)=179.253 E(VDW )=550.011 E(ELEC)=-15638.040 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=42.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2064.955 E(kin)=7074.733 temperature=501.467 | | Etotal =-9139.688 grad(E)=34.493 E(BOND)=2145.983 E(ANGL)=1999.948 | | E(DIHE)=1547.796 E(IMPR)=176.607 E(VDW )=536.744 E(ELEC)=-15610.747 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=52.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.607 E(kin)=46.982 temperature=3.330 | | Etotal =61.701 grad(E)=0.260 E(BOND)=45.533 E(ANGL)=32.719 | | E(DIHE)=8.261 E(IMPR)=5.522 E(VDW )=29.147 E(ELEC)=58.233 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=7.104 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1386.035 E(kin)=7077.266 temperature=501.647 | | Etotal =-8463.301 grad(E)=35.265 E(BOND)=2226.702 E(ANGL)=2008.741 | | E(DIHE)=1612.641 E(IMPR)=169.557 E(VDW )=602.964 E(ELEC)=-15152.245 | | E(HARM)=0.000 E(CDIH)=13.255 E(NCS )=0.000 E(NOE )=55.084 | | 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 500 steps ----------------------- | E(kin)+E(total)=599.869 E(kin)=64.899 temperature=4.600 | | Etotal =595.462 grad(E)=0.873 E(BOND)=93.946 E(ANGL)=61.534 | | E(DIHE)=82.440 E(IMPR)=14.939 E(VDW )=74.202 E(ELEC)=449.559 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=10.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2105.317 E(kin)=7063.948 temperature=500.703 | | Etotal =-9169.265 grad(E)=34.458 E(BOND)=2129.844 E(ANGL)=2050.045 | | E(DIHE)=1558.991 E(IMPR)=171.086 E(VDW )=515.181 E(ELEC)=-15662.399 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=55.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.027 E(kin)=7052.374 temperature=499.883 | | Etotal =-9165.401 grad(E)=34.481 E(BOND)=2139.923 E(ANGL)=2000.181 | | E(DIHE)=1546.905 E(IMPR)=173.822 E(VDW )=543.794 E(ELEC)=-15629.402 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=43.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.982 E(kin)=44.797 temperature=3.175 | | Etotal =49.075 grad(E)=0.286 E(BOND)=49.026 E(ANGL)=39.961 | | E(DIHE)=10.334 E(IMPR)=4.371 E(VDW )=25.982 E(ELEC)=34.857 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=4.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1452.125 E(kin)=7075.003 temperature=501.487 | | Etotal =-8527.128 grad(E)=35.193 E(BOND)=2218.813 E(ANGL)=2007.962 | | E(DIHE)=1606.665 E(IMPR)=169.945 E(VDW )=597.585 E(ELEC)=-15195.623 | | E(HARM)=0.000 E(CDIH)=13.455 E(NCS )=0.000 E(NOE )=54.069 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=608.991 E(kin)=63.739 temperature=4.518 | | Etotal =602.743 grad(E)=0.867 E(BOND)=94.150 E(ANGL)=59.946 | | E(DIHE)=80.903 E(IMPR)=14.357 E(VDW )=73.185 E(ELEC)=450.175 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=10.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2123.430 E(kin)=7091.596 temperature=502.663 | | Etotal =-9215.025 grad(E)=34.345 E(BOND)=2119.152 E(ANGL)=1962.582 | | E(DIHE)=1549.086 E(IMPR)=175.429 E(VDW )=563.242 E(ELEC)=-15640.059 | | E(HARM)=0.000 E(CDIH)=12.189 E(NCS )=0.000 E(NOE )=43.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2131.011 E(kin)=7057.430 temperature=500.241 | | Etotal =-9188.441 grad(E)=34.518 E(BOND)=2134.502 E(ANGL)=1969.580 | | E(DIHE)=1563.913 E(IMPR)=167.723 E(VDW )=546.747 E(ELEC)=-15636.279 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=49.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.482 E(kin)=32.247 temperature=2.286 | | Etotal =30.836 grad(E)=0.195 E(BOND)=34.428 E(ANGL)=35.167 | | E(DIHE)=12.621 E(IMPR)=7.150 E(VDW )=16.577 E(ELEC)=31.582 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=12.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1508.699 E(kin)=7073.539 temperature=501.383 | | Etotal =-8582.238 grad(E)=35.137 E(BOND)=2211.787 E(ANGL)=2004.764 | | E(DIHE)=1603.102 E(IMPR)=169.759 E(VDW )=593.349 E(ELEC)=-15232.344 | | E(HARM)=0.000 E(CDIH)=13.634 E(NCS )=0.000 E(NOE )=53.711 | | 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 600 steps ----------------------- | E(kin)+E(total)=612.521 E(kin)=61.922 temperature=4.389 | | Etotal =605.402 grad(E)=0.852 E(BOND)=93.634 E(ANGL)=59.242 | | E(DIHE)=78.439 E(IMPR)=13.914 E(VDW )=71.625 E(ELEC)=447.979 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=10.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2118.808 E(kin)=7035.595 temperature=498.693 | | Etotal =-9154.404 grad(E)=34.652 E(BOND)=2089.731 E(ANGL)=2045.179 | | E(DIHE)=1572.304 E(IMPR)=171.494 E(VDW )=567.286 E(ELEC)=-15663.186 | | E(HARM)=0.000 E(CDIH)=23.197 E(NCS )=0.000 E(NOE )=39.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.153 E(kin)=7052.986 temperature=499.926 | | Etotal =-9156.139 grad(E)=34.595 E(BOND)=2142.804 E(ANGL)=1952.130 | | E(DIHE)=1560.774 E(IMPR)=169.469 E(VDW )=519.195 E(ELEC)=-15557.786 | | E(HARM)=0.000 E(CDIH)=13.851 E(NCS )=0.000 E(NOE )=43.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.180 E(kin)=42.167 temperature=2.989 | | Etotal =48.920 grad(E)=0.246 E(BOND)=41.176 E(ANGL)=30.415 | | E(DIHE)=7.674 E(IMPR)=3.598 E(VDW )=36.200 E(ELEC)=85.815 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=10.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1554.426 E(kin)=7071.958 temperature=501.271 | | Etotal =-8626.384 grad(E)=35.095 E(BOND)=2206.480 E(ANGL)=2000.715 | | E(DIHE)=1599.846 E(IMPR)=169.737 E(VDW )=587.645 E(ELEC)=-15257.378 | | E(HARM)=0.000 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=52.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=609.498 E(kin)=60.878 temperature=4.315 | | Etotal =601.572 grad(E)=0.834 E(BOND)=92.527 E(ANGL)=59.224 | | E(DIHE)=76.231 E(IMPR)=13.405 E(VDW )=72.296 E(ELEC)=439.699 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=11.315 | | 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 549300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2218.452 E(kin)=7036.938 temperature=498.788 | | Etotal =-9255.390 grad(E)=34.811 E(BOND)=2142.266 E(ANGL)=1943.990 | | E(DIHE)=1510.444 E(IMPR)=172.571 E(VDW )=500.460 E(ELEC)=-15589.911 | | E(HARM)=0.000 E(CDIH)=17.016 E(NCS )=0.000 E(NOE )=47.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2161.914 E(kin)=7067.043 temperature=500.922 | | Etotal =-9228.957 grad(E)=34.575 E(BOND)=2144.207 E(ANGL)=1980.519 | | E(DIHE)=1546.052 E(IMPR)=168.803 E(VDW )=576.050 E(ELEC)=-15703.563 | | E(HARM)=0.000 E(CDIH)=15.103 E(NCS )=0.000 E(NOE )=43.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.508 E(kin)=42.887 temperature=3.040 | | Etotal =63.484 grad(E)=0.264 E(BOND)=34.925 E(ANGL)=40.012 | | E(DIHE)=21.167 E(IMPR)=2.720 E(VDW )=40.056 E(ELEC)=40.600 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1597.818 E(kin)=7071.607 temperature=501.246 | | Etotal =-8669.425 grad(E)=35.058 E(BOND)=2202.032 E(ANGL)=1999.273 | | E(DIHE)=1596.004 E(IMPR)=169.670 E(VDW )=586.816 E(ELEC)=-15289.249 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=52.273 | | 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 700 steps ----------------------- | E(kin)+E(total)=607.941 E(kin)=59.786 temperature=4.238 | | Etotal =600.342 grad(E)=0.818 E(BOND)=91.072 E(ANGL)=58.296 | | E(DIHE)=74.967 E(IMPR)=12.940 E(VDW )=70.547 E(ELEC)=439.144 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=11.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2228.188 E(kin)=7096.949 temperature=503.042 | | Etotal =-9325.138 grad(E)=34.163 E(BOND)=2071.311 E(ANGL)=1958.224 | | E(DIHE)=1506.704 E(IMPR)=170.914 E(VDW )=382.704 E(ELEC)=-15478.376 | | E(HARM)=0.000 E(CDIH)=19.703 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.201 E(kin)=7055.484 temperature=500.103 | | Etotal =-9250.685 grad(E)=34.478 E(BOND)=2116.174 E(ANGL)=1979.972 | | E(DIHE)=1523.374 E(IMPR)=165.551 E(VDW )=440.022 E(ELEC)=-15537.876 | | E(HARM)=0.000 E(CDIH)=17.539 E(NCS )=0.000 E(NOE )=44.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.441 E(kin)=40.414 temperature=2.865 | | Etotal =48.708 grad(E)=0.212 E(BOND)=40.979 E(ANGL)=40.123 | | E(DIHE)=15.325 E(IMPR)=4.589 E(VDW )=27.544 E(ELEC)=26.928 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=9.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1637.644 E(kin)=7070.532 temperature=501.170 | | Etotal =-8708.176 grad(E)=35.020 E(BOND)=2196.308 E(ANGL)=1997.986 | | E(DIHE)=1591.162 E(IMPR)=169.396 E(VDW )=577.030 E(ELEC)=-15305.824 | | E(HARM)=0.000 E(CDIH)=14.007 E(NCS )=0.000 E(NOE )=51.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=605.986 E(kin)=58.832 temperature=4.170 | | Etotal =597.966 grad(E)=0.805 E(BOND)=91.169 E(ANGL)=57.466 | | E(DIHE)=74.761 E(IMPR)=12.599 E(VDW )=77.695 E(ELEC)=428.819 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=11.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2270.244 E(kin)=7103.832 temperature=503.530 | | Etotal =-9374.076 grad(E)=34.197 E(BOND)=2052.945 E(ANGL)=1941.596 | | E(DIHE)=1490.592 E(IMPR)=157.956 E(VDW )=544.370 E(ELEC)=-15620.397 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=44.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.462 E(kin)=7059.200 temperature=500.366 | | Etotal =-9269.662 grad(E)=34.471 E(BOND)=2120.538 E(ANGL)=1981.333 | | E(DIHE)=1498.000 E(IMPR)=166.210 E(VDW )=467.763 E(ELEC)=-15576.026 | | E(HARM)=0.000 E(CDIH)=16.983 E(NCS )=0.000 E(NOE )=55.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.139 E(kin)=45.663 temperature=3.237 | | Etotal =60.858 grad(E)=0.250 E(BOND)=42.792 E(ANGL)=40.241 | | E(DIHE)=9.736 E(IMPR)=6.102 E(VDW )=43.759 E(ELEC)=63.219 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=9.960 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1673.445 E(kin)=7069.824 temperature=501.119 | | Etotal =-8743.269 grad(E)=34.985 E(BOND)=2191.573 E(ANGL)=1996.945 | | E(DIHE)=1585.339 E(IMPR)=169.197 E(VDW )=570.201 E(ELEC)=-15322.711 | | E(HARM)=0.000 E(CDIH)=14.193 E(NCS )=0.000 E(NOE )=51.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=602.984 E(kin)=58.161 temperature=4.123 | | Etotal =594.912 grad(E)=0.793 E(BOND)=90.792 E(ANGL)=56.687 | | E(DIHE)=75.858 E(IMPR)=12.319 E(VDW )=80.489 E(ELEC)=420.619 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=11.416 | | 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 560175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2303.047 E(kin)=7032.853 temperature=498.499 | | Etotal =-9335.900 grad(E)=34.926 E(BOND)=2136.584 E(ANGL)=1965.704 | | E(DIHE)=1503.619 E(IMPR)=178.184 E(VDW )=467.221 E(ELEC)=-15650.510 | | E(HARM)=0.000 E(CDIH)=20.738 E(NCS )=0.000 E(NOE )=42.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2283.082 E(kin)=7058.289 temperature=500.302 | | Etotal =-9341.372 grad(E)=34.367 E(BOND)=2116.169 E(ANGL)=1981.785 | | E(DIHE)=1504.903 E(IMPR)=170.602 E(VDW )=528.236 E(ELEC)=-15708.198 | | E(HARM)=0.000 E(CDIH)=16.143 E(NCS )=0.000 E(NOE )=48.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.447 E(kin)=39.816 temperature=2.822 | | Etotal =42.791 grad(E)=0.283 E(BOND)=41.569 E(ANGL)=30.238 | | E(DIHE)=10.441 E(IMPR)=5.619 E(VDW )=27.054 E(ELEC)=40.363 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=7.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1709.306 E(kin)=7069.145 temperature=501.071 | | Etotal =-8778.451 grad(E)=34.949 E(BOND)=2187.137 E(ANGL)=1996.053 | | E(DIHE)=1580.608 E(IMPR)=169.279 E(VDW )=567.732 E(ELEC)=-15345.387 | | E(HARM)=0.000 E(CDIH)=14.308 E(NCS )=0.000 E(NOE )=51.818 | | 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 850 steps ----------------------- | E(kin)+E(total)=602.327 E(kin)=57.309 temperature=4.062 | | Etotal =594.150 grad(E)=0.786 E(BOND)=90.414 E(ANGL)=55.596 | | E(DIHE)=76.030 E(IMPR)=12.033 E(VDW )=78.980 E(ELEC)=418.134 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=11.255 | | 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 562218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2170.584 E(kin)=7151.938 temperature=506.940 | | Etotal =-9322.521 grad(E)=34.191 E(BOND)=2085.429 E(ANGL)=1978.043 | | E(DIHE)=1500.007 E(IMPR)=182.428 E(VDW )=417.879 E(ELEC)=-15542.287 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=45.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.638 E(kin)=7038.381 temperature=498.891 | | Etotal =-9299.019 grad(E)=34.430 E(BOND)=2119.867 E(ANGL)=1981.548 | | E(DIHE)=1495.232 E(IMPR)=184.831 E(VDW )=451.002 E(ELEC)=-15594.463 | | E(HARM)=0.000 E(CDIH)=16.221 E(NCS )=0.000 E(NOE )=46.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.126 E(kin)=49.779 temperature=3.528 | | Etotal =70.675 grad(E)=0.303 E(BOND)=41.579 E(ANGL)=34.269 | | E(DIHE)=6.382 E(IMPR)=3.818 E(VDW )=28.632 E(ELEC)=68.736 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1739.935 E(kin)=7067.436 temperature=500.950 | | Etotal =-8807.371 grad(E)=34.920 E(BOND)=2183.400 E(ANGL)=1995.247 | | E(DIHE)=1575.865 E(IMPR)=170.143 E(VDW )=561.247 E(ELEC)=-15359.225 | | E(HARM)=0.000 E(CDIH)=14.414 E(NCS )=0.000 E(NOE )=51.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=598.942 E(kin)=57.351 temperature=4.065 | | Etotal =589.829 grad(E)=0.777 E(BOND)=89.744 E(ANGL)=54.731 | | E(DIHE)=76.447 E(IMPR)=12.257 E(VDW )=81.559 E(ELEC)=410.659 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=11.144 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2238.028 E(kin)=7074.745 temperature=501.468 | | Etotal =-9312.773 grad(E)=34.402 E(BOND)=2091.769 E(ANGL)=2027.468 | | E(DIHE)=1499.042 E(IMPR)=173.298 E(VDW )=374.534 E(ELEC)=-15543.707 | | E(HARM)=0.000 E(CDIH)=13.659 E(NCS )=0.000 E(NOE )=51.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2249.629 E(kin)=7061.104 temperature=500.501 | | Etotal =-9310.733 grad(E)=34.382 E(BOND)=2129.713 E(ANGL)=1985.744 | | E(DIHE)=1496.780 E(IMPR)=174.954 E(VDW )=356.285 E(ELEC)=-15520.645 | | E(HARM)=0.000 E(CDIH)=15.825 E(NCS )=0.000 E(NOE )=50.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.841 E(kin)=45.420 temperature=3.219 | | Etotal =46.639 grad(E)=0.170 E(BOND)=34.255 E(ANGL)=33.694 | | E(DIHE)=9.388 E(IMPR)=4.769 E(VDW )=33.731 E(ELEC)=34.201 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=2.844 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1766.761 E(kin)=7067.103 temperature=500.927 | | Etotal =-8833.864 grad(E)=34.892 E(BOND)=2180.574 E(ANGL)=1994.747 | | E(DIHE)=1571.702 E(IMPR)=170.396 E(VDW )=550.460 E(ELEC)=-15367.720 | | E(HARM)=0.000 E(CDIH)=14.488 E(NCS )=0.000 E(NOE )=51.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=594.027 E(kin)=56.804 temperature=4.026 | | Etotal =585.095 grad(E)=0.766 E(BOND)=88.519 E(ANGL)=53.871 | | E(DIHE)=76.505 E(IMPR)=12.029 E(VDW )=91.958 E(ELEC)=401.405 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=10.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2251.928 E(kin)=7085.031 temperature=502.197 | | Etotal =-9336.959 grad(E)=34.097 E(BOND)=2057.390 E(ANGL)=1972.992 | | E(DIHE)=1501.247 E(IMPR)=184.081 E(VDW )=475.055 E(ELEC)=-15583.408 | | E(HARM)=0.000 E(CDIH)=9.815 E(NCS )=0.000 E(NOE )=45.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2265.234 E(kin)=7055.970 temperature=500.137 | | Etotal =-9321.205 grad(E)=34.343 E(BOND)=2122.405 E(ANGL)=2000.608 | | E(DIHE)=1505.519 E(IMPR)=179.801 E(VDW )=386.289 E(ELEC)=-15574.531 | | E(HARM)=0.000 E(CDIH)=14.315 E(NCS )=0.000 E(NOE )=44.390 | | 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)=12.752 E(kin)=29.923 temperature=2.121 | | Etotal =29.693 grad(E)=0.198 E(BOND)=34.673 E(ANGL)=26.870 | | E(DIHE)=8.911 E(IMPR)=4.565 E(VDW )=30.995 E(ELEC)=28.916 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=2.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1791.685 E(kin)=7066.546 temperature=500.887 | | Etotal =-8858.231 grad(E)=34.864 E(BOND)=2177.666 E(ANGL)=1995.040 | | E(DIHE)=1568.393 E(IMPR)=170.867 E(VDW )=542.251 E(ELEC)=-15378.061 | | E(HARM)=0.000 E(CDIH)=14.480 E(NCS )=0.000 E(NOE )=51.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=589.097 E(kin)=55.821 temperature=3.957 | | Etotal =580.124 grad(E)=0.758 E(BOND)=87.548 E(ANGL)=52.865 | | E(DIHE)=75.976 E(IMPR)=11.946 E(VDW )=96.756 E(ELEC)=393.882 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=10.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2234.867 E(kin)=7103.488 temperature=503.506 | | Etotal =-9338.355 grad(E)=34.096 E(BOND)=2068.001 E(ANGL)=1997.881 | | E(DIHE)=1524.297 E(IMPR)=183.119 E(VDW )=397.642 E(ELEC)=-15574.357 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=56.506 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2229.519 E(kin)=7053.001 temperature=499.927 | | Etotal =-9282.520 grad(E)=34.373 E(BOND)=2128.768 E(ANGL)=1988.665 | | E(DIHE)=1506.816 E(IMPR)=178.722 E(VDW )=384.366 E(ELEC)=-15531.072 | | E(HARM)=0.000 E(CDIH)=13.503 E(NCS )=0.000 E(NOE )=47.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.379 E(kin)=39.983 temperature=2.834 | | Etotal =45.410 grad(E)=0.228 E(BOND)=39.878 E(ANGL)=20.598 | | E(DIHE)=8.135 E(IMPR)=7.173 E(VDW )=27.252 E(ELEC)=42.862 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=5.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1812.534 E(kin)=7065.901 temperature=500.841 | | Etotal =-8878.435 grad(E)=34.841 E(BOND)=2175.337 E(ANGL)=1994.737 | | E(DIHE)=1565.461 E(IMPR)=171.241 E(VDW )=534.733 E(ELEC)=-15385.347 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=50.970 | | 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 1050 steps ----------------------- | E(kin)+E(total)=582.445 E(kin)=55.245 temperature=3.916 | | Etotal =573.394 grad(E)=0.749 E(BOND)=86.509 E(ANGL)=51.804 | | E(DIHE)=75.317 E(IMPR)=11.881 E(VDW )=100.408 E(ELEC)=385.881 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=10.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2295.399 E(kin)=7064.565 temperature=500.747 | | Etotal =-9359.963 grad(E)=34.125 E(BOND)=2070.469 E(ANGL)=2029.774 | | E(DIHE)=1493.649 E(IMPR)=183.679 E(VDW )=385.128 E(ELEC)=-15569.687 | | E(HARM)=0.000 E(CDIH)=12.114 E(NCS )=0.000 E(NOE )=34.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2244.234 E(kin)=7060.434 temperature=500.454 | | Etotal =-9304.668 grad(E)=34.330 E(BOND)=2125.047 E(ANGL)=1994.116 | | E(DIHE)=1511.934 E(IMPR)=188.242 E(VDW )=437.871 E(ELEC)=-15625.044 | | E(HARM)=0.000 E(CDIH)=14.106 E(NCS )=0.000 E(NOE )=49.060 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.167 E(kin)=28.000 temperature=1.985 | | Etotal =37.369 grad(E)=0.178 E(BOND)=39.156 E(ANGL)=22.719 | | E(DIHE)=9.886 E(IMPR)=9.085 E(VDW )=24.242 E(ELEC)=33.152 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=8.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1832.157 E(kin)=7065.653 temperature=500.824 | | Etotal =-8897.810 grad(E)=34.818 E(BOND)=2173.051 E(ANGL)=1994.709 | | E(DIHE)=1563.028 E(IMPR)=172.014 E(VDW )=530.330 E(ELEC)=-15396.242 | | E(HARM)=0.000 E(CDIH)=14.418 E(NCS )=0.000 E(NOE )=50.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=576.131 E(kin)=54.316 temperature=3.850 | | Etotal =567.258 grad(E)=0.740 E(BOND)=85.575 E(ANGL)=50.844 | | E(DIHE)=74.455 E(IMPR)=12.289 E(VDW )=100.286 E(ELEC)=380.367 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=10.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2255.321 E(kin)=7053.744 temperature=499.980 | | Etotal =-9309.066 grad(E)=34.250 E(BOND)=2074.032 E(ANGL)=1993.766 | | E(DIHE)=1505.688 E(IMPR)=147.519 E(VDW )=383.619 E(ELEC)=-15466.158 | | E(HARM)=0.000 E(CDIH)=10.913 E(NCS )=0.000 E(NOE )=41.555 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.624 E(kin)=7049.120 temperature=499.652 | | Etotal =-9304.744 grad(E)=34.328 E(BOND)=2121.211 E(ANGL)=1958.597 | | E(DIHE)=1507.022 E(IMPR)=164.942 E(VDW )=435.039 E(ELEC)=-15552.086 | | E(HARM)=0.000 E(CDIH)=13.939 E(NCS )=0.000 E(NOE )=46.591 | | 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)=31.541 E(kin)=35.391 temperature=2.509 | | Etotal =44.614 grad(E)=0.272 E(BOND)=38.208 E(ANGL)=40.095 | | E(DIHE)=11.162 E(IMPR)=10.024 E(VDW )=29.660 E(ELEC)=52.224 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=6.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1850.569 E(kin)=7064.934 temperature=500.773 | | Etotal =-8915.502 grad(E)=34.796 E(BOND)=2170.798 E(ANGL)=1993.138 | | E(DIHE)=1560.593 E(IMPR)=171.706 E(VDW )=526.187 E(ELEC)=-15403.018 | | E(HARM)=0.000 E(CDIH)=14.397 E(NCS )=0.000 E(NOE )=50.696 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=570.084 E(kin)=53.738 temperature=3.809 | | Etotal =561.039 grad(E)=0.733 E(BOND)=84.734 E(ANGL)=50.959 | | E(DIHE)=73.745 E(IMPR)=12.285 E(VDW )=100.180 E(ELEC)=373.520 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=10.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2287.108 E(kin)=7082.620 temperature=502.026 | | Etotal =-9369.727 grad(E)=34.436 E(BOND)=2127.822 E(ANGL)=1942.423 | | E(DIHE)=1478.332 E(IMPR)=161.829 E(VDW )=406.083 E(ELEC)=-15548.484 | | E(HARM)=0.000 E(CDIH)=15.045 E(NCS )=0.000 E(NOE )=47.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2268.575 E(kin)=7059.829 temperature=500.411 | | Etotal =-9328.404 grad(E)=34.247 E(BOND)=2104.286 E(ANGL)=1979.837 | | E(DIHE)=1495.016 E(IMPR)=161.245 E(VDW )=346.732 E(ELEC)=-15478.071 | | E(HARM)=0.000 E(CDIH)=13.489 E(NCS )=0.000 E(NOE )=49.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.720 E(kin)=42.236 temperature=2.994 | | Etotal =45.439 grad(E)=0.179 E(BOND)=31.776 E(ANGL)=41.240 | | E(DIHE)=11.204 E(IMPR)=7.037 E(VDW )=25.233 E(ELEC)=43.146 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1867.986 E(kin)=7064.721 temperature=500.758 | | Etotal =-8932.707 grad(E)=34.774 E(BOND)=2168.026 E(ANGL)=1992.584 | | E(DIHE)=1557.860 E(IMPR)=171.270 E(VDW )=518.710 E(ELEC)=-15406.145 | | E(HARM)=0.000 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=50.628 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=564.320 E(kin)=53.318 temperature=3.779 | | Etotal =555.467 grad(E)=0.727 E(BOND)=84.258 E(ANGL)=50.662 | | E(DIHE)=73.408 E(IMPR)=12.290 E(VDW )=104.548 E(ELEC)=366.069 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=10.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2268.651 E(kin)=7006.547 temperature=496.634 | | Etotal =-9275.198 grad(E)=34.393 E(BOND)=2219.982 E(ANGL)=1930.086 | | E(DIHE)=1472.974 E(IMPR)=178.160 E(VDW )=358.708 E(ELEC)=-15504.519 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=61.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2274.427 E(kin)=7048.861 temperature=499.634 | | Etotal =-9323.288 grad(E)=34.341 E(BOND)=2129.477 E(ANGL)=1958.954 | | E(DIHE)=1472.527 E(IMPR)=175.611 E(VDW )=421.155 E(ELEC)=-15544.378 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=51.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.694 E(kin)=29.197 temperature=2.070 | | Etotal =31.156 grad(E)=0.244 E(BOND)=33.940 E(ANGL)=35.491 | | E(DIHE)=4.600 E(IMPR)=6.842 E(VDW )=33.287 E(ELEC)=43.257 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1884.243 E(kin)=7064.087 temperature=500.713 | | Etotal =-8948.330 grad(E)=34.756 E(BOND)=2166.484 E(ANGL)=1991.239 | | E(DIHE)=1554.447 E(IMPR)=171.444 E(VDW )=514.808 E(ELEC)=-15411.675 | | E(HARM)=0.000 E(CDIH)=14.249 E(NCS )=0.000 E(NOE )=50.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=558.632 E(kin)=52.658 temperature=3.732 | | Etotal =549.635 grad(E)=0.719 E(BOND)=83.178 E(ANGL)=50.574 | | E(DIHE)=73.849 E(IMPR)=12.149 E(VDW )=104.417 E(ELEC)=359.798 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=10.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2287.595 E(kin)=7047.520 temperature=499.538 | | Etotal =-9335.115 grad(E)=34.330 E(BOND)=2204.912 E(ANGL)=1947.005 | | E(DIHE)=1475.868 E(IMPR)=162.296 E(VDW )=332.442 E(ELEC)=-15532.561 | | E(HARM)=0.000 E(CDIH)=12.448 E(NCS )=0.000 E(NOE )=62.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2228.687 E(kin)=7057.876 temperature=500.273 | | Etotal =-9286.563 grad(E)=34.481 E(BOND)=2133.259 E(ANGL)=1937.151 | | E(DIHE)=1482.869 E(IMPR)=165.936 E(VDW )=334.693 E(ELEC)=-15418.225 | | E(HARM)=0.000 E(CDIH)=15.991 E(NCS )=0.000 E(NOE )=61.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.759 E(kin)=46.399 temperature=3.289 | | Etotal =54.817 grad(E)=0.260 E(BOND)=38.262 E(ANGL)=31.442 | | E(DIHE)=7.500 E(IMPR)=4.591 E(VDW )=35.593 E(ELEC)=75.467 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1897.491 E(kin)=7063.848 temperature=500.696 | | Etotal =-8961.339 grad(E)=34.746 E(BOND)=2165.206 E(ANGL)=1989.159 | | E(DIHE)=1551.694 E(IMPR)=171.232 E(VDW )=507.880 E(ELEC)=-15411.927 | | E(HARM)=0.000 E(CDIH)=14.316 E(NCS )=0.000 E(NOE )=51.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=551.805 E(kin)=52.445 temperature=3.717 | | Etotal =542.979 grad(E)=0.709 E(BOND)=82.156 E(ANGL)=51.045 | | E(DIHE)=73.726 E(IMPR)=11.994 E(VDW )=108.314 E(ELEC)=353.124 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=10.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2107.761 E(kin)=7029.060 temperature=498.230 | | Etotal =-9136.821 grad(E)=34.534 E(BOND)=2168.233 E(ANGL)=1991.545 | | E(DIHE)=1493.373 E(IMPR)=171.682 E(VDW )=343.562 E(ELEC)=-15364.279 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=46.637 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2216.363 E(kin)=7031.357 temperature=498.393 | | Etotal =-9247.719 grad(E)=34.466 E(BOND)=2134.640 E(ANGL)=1951.900 | | E(DIHE)=1484.394 E(IMPR)=172.990 E(VDW )=334.452 E(ELEC)=-15392.629 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=52.667 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.858 E(kin)=34.977 temperature=2.479 | | Etotal =73.631 grad(E)=0.262 E(BOND)=32.274 E(ANGL)=37.599 | | E(DIHE)=7.708 E(IMPR)=5.017 E(VDW )=28.403 E(ELEC)=70.838 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=6.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1909.301 E(kin)=7062.645 temperature=500.611 | | Etotal =-8971.946 grad(E)=34.735 E(BOND)=2164.074 E(ANGL)=1987.779 | | E(DIHE)=1549.202 E(IMPR)=171.297 E(VDW )=501.457 E(ELEC)=-15411.212 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=51.158 | | 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 1350 steps ----------------------- | E(kin)+E(total)=544.946 E(kin)=52.264 temperature=3.705 | | Etotal =535.754 grad(E)=0.699 E(BOND)=81.065 E(ANGL)=51.097 | | E(DIHE)=73.471 E(IMPR)=11.814 E(VDW )=111.355 E(ELEC)=346.810 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=10.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2183.696 E(kin)=7017.781 temperature=497.431 | | Etotal =-9201.477 grad(E)=34.208 E(BOND)=2133.557 E(ANGL)=1922.191 | | E(DIHE)=1472.480 E(IMPR)=160.465 E(VDW )=275.823 E(ELEC)=-15227.347 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=52.855 | | 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)=-2170.758 E(kin)=7062.150 temperature=500.575 | | Etotal =-9232.908 grad(E)=34.487 E(BOND)=2137.540 E(ANGL)=1962.212 | | E(DIHE)=1485.836 E(IMPR)=165.701 E(VDW )=324.700 E(ELEC)=-15376.726 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=52.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.340 E(kin)=44.603 temperature=3.162 | | Etotal =49.990 grad(E)=0.357 E(BOND)=38.443 E(ANGL)=33.476 | | E(DIHE)=12.082 E(IMPR)=4.976 E(VDW )=31.640 E(ELEC)=64.270 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=6.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1918.639 E(kin)=7062.627 temperature=500.609 | | Etotal =-8981.266 grad(E)=34.726 E(BOND)=2163.127 E(ANGL)=1986.866 | | E(DIHE)=1546.938 E(IMPR)=171.097 E(VDW )=495.144 E(ELEC)=-15409.980 | | E(HARM)=0.000 E(CDIH)=14.341 E(NCS )=0.000 E(NOE )=51.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=537.363 E(kin)=52.010 temperature=3.687 | | Etotal =528.409 grad(E)=0.691 E(BOND)=80.087 E(ANGL)=50.796 | | E(DIHE)=73.134 E(IMPR)=11.686 E(VDW )=114.319 E(ELEC)=340.837 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=9.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2237.905 E(kin)=7076.707 temperature=501.607 | | Etotal =-9314.611 grad(E)=34.321 E(BOND)=2047.605 E(ANGL)=2011.117 | | E(DIHE)=1446.460 E(IMPR)=179.436 E(VDW )=340.495 E(ELEC)=-15384.084 | | E(HARM)=0.000 E(CDIH)=11.319 E(NCS )=0.000 E(NOE )=33.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2148.885 E(kin)=7063.540 temperature=500.674 | | Etotal =-9212.425 grad(E)=34.493 E(BOND)=2129.478 E(ANGL)=1955.251 | | E(DIHE)=1466.474 E(IMPR)=172.119 E(VDW )=284.250 E(ELEC)=-15276.438 | | E(HARM)=0.000 E(CDIH)=14.100 E(NCS )=0.000 E(NOE )=42.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.821 E(kin)=59.506 temperature=4.218 | | Etotal =91.386 grad(E)=0.359 E(BOND)=38.928 E(ANGL)=41.462 | | E(DIHE)=7.686 E(IMPR)=10.235 E(VDW )=28.587 E(ELEC)=93.418 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=8.746 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1926.578 E(kin)=7062.658 temperature=500.611 | | Etotal =-8989.237 grad(E)=34.718 E(BOND)=2161.966 E(ANGL)=1985.776 | | E(DIHE)=1544.164 E(IMPR)=171.132 E(VDW )=487.872 E(ELEC)=-15405.375 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=50.896 | | 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 1450 steps ----------------------- | E(kin)+E(total)=529.831 E(kin)=52.287 temperature=3.706 | | Etotal =521.205 grad(E)=0.684 E(BOND)=79.263 E(ANGL)=50.831 | | E(DIHE)=73.361 E(IMPR)=11.640 E(VDW )=118.858 E(ELEC)=336.242 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=10.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2259.168 E(kin)=7068.907 temperature=501.054 | | Etotal =-9328.075 grad(E)=34.568 E(BOND)=2058.902 E(ANGL)=1995.789 | | E(DIHE)=1507.330 E(IMPR)=162.190 E(VDW )=288.403 E(ELEC)=-15398.083 | | E(HARM)=0.000 E(CDIH)=12.936 E(NCS )=0.000 E(NOE )=44.458 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2250.311 E(kin)=7057.506 temperature=500.246 | | Etotal =-9307.816 grad(E)=34.422 E(BOND)=2125.023 E(ANGL)=1963.914 | | E(DIHE)=1473.760 E(IMPR)=173.812 E(VDW )=295.194 E(ELEC)=-15400.353 | | E(HARM)=0.000 E(CDIH)=14.249 E(NCS )=0.000 E(NOE )=46.585 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.707 E(kin)=42.993 temperature=3.047 | | Etotal =47.234 grad(E)=0.207 E(BOND)=38.113 E(ANGL)=31.929 | | E(DIHE)=14.011 E(IMPR)=5.982 E(VDW )=28.315 E(ELEC)=43.849 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1937.369 E(kin)=7062.487 temperature=500.599 | | Etotal =-8999.856 grad(E)=34.709 E(BOND)=2160.735 E(ANGL)=1985.047 | | E(DIHE)=1541.817 E(IMPR)=171.222 E(VDW )=481.449 E(ELEC)=-15405.208 | | E(HARM)=0.000 E(CDIH)=14.330 E(NCS )=0.000 E(NOE )=50.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=524.179 E(kin)=52.012 temperature=3.687 | | Etotal =515.698 grad(E)=0.676 E(BOND)=78.522 E(ANGL)=50.469 | | E(DIHE)=73.271 E(IMPR)=11.507 E(VDW )=121.981 E(ELEC)=330.689 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=9.941 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2206.389 E(kin)=7029.304 temperature=498.247 | | Etotal =-9235.693 grad(E)=34.387 E(BOND)=2106.766 E(ANGL)=1995.024 | | E(DIHE)=1490.545 E(IMPR)=190.890 E(VDW )=394.846 E(ELEC)=-15468.386 | | E(HARM)=0.000 E(CDIH)=9.577 E(NCS )=0.000 E(NOE )=45.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2276.988 E(kin)=7045.384 temperature=499.387 | | Etotal =-9322.372 grad(E)=34.344 E(BOND)=2121.123 E(ANGL)=1975.099 | | E(DIHE)=1498.389 E(IMPR)=177.325 E(VDW )=381.185 E(ELEC)=-15536.537 | | E(HARM)=0.000 E(CDIH)=12.240 E(NCS )=0.000 E(NOE )=48.803 | | 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)=28.570 E(kin)=40.092 temperature=2.842 | | Etotal =54.180 grad(E)=0.230 E(BOND)=37.305 E(ANGL)=34.154 | | E(DIHE)=9.166 E(IMPR)=9.344 E(VDW )=26.753 E(ELEC)=59.268 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=7.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1948.325 E(kin)=7061.935 temperature=500.560 | | Etotal =-9010.260 grad(E)=34.697 E(BOND)=2159.457 E(ANGL)=1984.726 | | E(DIHE)=1540.416 E(IMPR)=171.419 E(VDW )=478.215 E(ELEC)=-15409.444 | | E(HARM)=0.000 E(CDIH)=14.263 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=519.160 E(kin)=51.759 temperature=3.669 | | Etotal =510.595 grad(E)=0.669 E(BOND)=77.850 E(ANGL)=50.056 | | E(DIHE)=72.506 E(IMPR)=11.494 E(VDW )=121.393 E(ELEC)=326.311 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=9.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2211.282 E(kin)=6990.865 temperature=495.523 | | Etotal =-9202.147 grad(E)=34.525 E(BOND)=2126.131 E(ANGL)=1971.842 | | E(DIHE)=1502.695 E(IMPR)=172.941 E(VDW )=325.274 E(ELEC)=-15350.071 | | E(HARM)=0.000 E(CDIH)=14.402 E(NCS )=0.000 E(NOE )=34.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.730 E(kin)=7055.142 temperature=500.079 | | Etotal =-9244.872 grad(E)=34.377 E(BOND)=2122.792 E(ANGL)=1992.010 | | E(DIHE)=1484.813 E(IMPR)=179.145 E(VDW )=399.418 E(ELEC)=-15470.192 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=35.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.836 E(kin)=42.160 temperature=2.988 | | Etotal =45.552 grad(E)=0.288 E(BOND)=41.533 E(ANGL)=32.950 | | E(DIHE)=8.124 E(IMPR)=4.612 E(VDW )=27.577 E(ELEC)=60.428 | | E(HARM)=0.000 E(CDIH)=3.499 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1955.869 E(kin)=7061.723 temperature=500.545 | | Etotal =-9017.591 grad(E)=34.687 E(BOND)=2158.311 E(ANGL)=1984.954 | | E(DIHE)=1538.679 E(IMPR)=171.660 E(VDW )=475.753 E(ELEC)=-15411.343 | | E(HARM)=0.000 E(CDIH)=14.179 E(NCS )=0.000 E(NOE )=50.216 | | 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 1600 steps ----------------------- | E(kin)+E(total)=512.720 E(kin)=51.499 temperature=3.650 | | Etotal =504.273 grad(E)=0.663 E(BOND)=77.239 E(ANGL)=49.627 | | E(DIHE)=72.031 E(IMPR)=11.422 E(VDW )=120.364 E(ELEC)=321.524 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=10.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2210.508 E(kin)=7071.933 temperature=501.269 | | Etotal =-9282.442 grad(E)=34.256 E(BOND)=2099.740 E(ANGL)=1982.805 | | E(DIHE)=1483.441 E(IMPR)=188.037 E(VDW )=319.147 E(ELEC)=-15428.185 | | E(HARM)=0.000 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=54.133 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2178.025 E(kin)=7054.900 temperature=500.062 | | Etotal =-9232.924 grad(E)=34.444 E(BOND)=2134.309 E(ANGL)=1965.936 | | E(DIHE)=1493.978 E(IMPR)=183.988 E(VDW )=351.058 E(ELEC)=-15420.759 | | E(HARM)=0.000 E(CDIH)=12.816 E(NCS )=0.000 E(NOE )=45.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.879 E(kin)=28.611 temperature=2.028 | | Etotal =31.966 grad(E)=0.186 E(BOND)=30.262 E(ANGL)=40.687 | | E(DIHE)=10.577 E(IMPR)=5.013 E(VDW )=37.879 E(ELEC)=57.142 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=7.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1962.601 E(kin)=7061.516 temperature=500.531 | | Etotal =-9024.117 grad(E)=34.679 E(BOND)=2157.584 E(ANGL)=1984.377 | | E(DIHE)=1537.324 E(IMPR)=172.034 E(VDW )=471.974 E(ELEC)=-15411.628 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=50.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=506.333 E(kin)=50.970 temperature=3.613 | | Etotal =497.975 grad(E)=0.655 E(BOND)=76.353 E(ANGL)=49.488 | | E(DIHE)=71.368 E(IMPR)=11.477 E(VDW )=120.618 E(ELEC)=316.775 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=10.072 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2267.878 E(kin)=7037.497 temperature=498.828 | | Etotal =-9305.375 grad(E)=34.533 E(BOND)=2190.015 E(ANGL)=1983.287 | | E(DIHE)=1500.850 E(IMPR)=168.040 E(VDW )=275.259 E(ELEC)=-15472.011 | | E(HARM)=0.000 E(CDIH)=11.244 E(NCS )=0.000 E(NOE )=37.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2206.563 E(kin)=7061.303 temperature=500.515 | | Etotal =-9267.866 grad(E)=34.387 E(BOND)=2126.606 E(ANGL)=1996.857 | | E(DIHE)=1491.332 E(IMPR)=180.687 E(VDW )=301.453 E(ELEC)=-15418.045 | | E(HARM)=0.000 E(CDIH)=14.493 E(NCS )=0.000 E(NOE )=38.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.198 E(kin)=47.748 temperature=3.384 | | Etotal =57.904 grad(E)=0.282 E(BOND)=39.621 E(ANGL)=25.458 | | E(DIHE)=9.861 E(IMPR)=5.457 E(VDW )=29.143 E(ELEC)=25.627 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1969.776 E(kin)=7061.510 temperature=500.530 | | Etotal =-9031.286 grad(E)=34.671 E(BOND)=2156.673 E(ANGL)=1984.744 | | E(DIHE)=1535.971 E(IMPR)=172.288 E(VDW )=466.959 E(ELEC)=-15411.817 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=49.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=500.560 E(kin)=50.879 temperature=3.606 | | Etotal =492.423 grad(E)=0.649 E(BOND)=75.709 E(ANGL)=48.995 | | E(DIHE)=70.759 E(IMPR)=11.440 E(VDW )=122.376 E(ELEC)=312.115 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=10.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2237.921 E(kin)=7108.270 temperature=503.845 | | Etotal =-9346.191 grad(E)=34.342 E(BOND)=2136.375 E(ANGL)=1881.208 | | E(DIHE)=1472.387 E(IMPR)=164.379 E(VDW )=374.683 E(ELEC)=-15442.422 | | E(HARM)=0.000 E(CDIH)=13.487 E(NCS )=0.000 E(NOE )=53.713 | | 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)=-2243.917 E(kin)=7052.406 temperature=499.885 | | Etotal =-9296.323 grad(E)=34.314 E(BOND)=2121.948 E(ANGL)=1972.963 | | E(DIHE)=1490.391 E(IMPR)=178.933 E(VDW )=328.537 E(ELEC)=-15446.885 | | E(HARM)=0.000 E(CDIH)=12.523 E(NCS )=0.000 E(NOE )=45.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.135 E(kin)=50.446 temperature=3.576 | | Etotal =54.391 grad(E)=0.173 E(BOND)=35.875 E(ANGL)=41.334 | | E(DIHE)=10.602 E(IMPR)=9.069 E(VDW )=36.597 E(ELEC)=36.569 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=7.390 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1977.609 E(kin)=7061.249 temperature=500.512 | | Etotal =-9038.858 grad(E)=34.661 E(BOND)=2155.681 E(ANGL)=1984.408 | | E(DIHE)=1534.669 E(IMPR)=172.478 E(VDW )=463.004 E(ELEC)=-15412.819 | | E(HARM)=0.000 E(CDIH)=14.102 E(NCS )=0.000 E(NOE )=49.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=495.499 E(kin)=50.889 temperature=3.607 | | Etotal =487.428 grad(E)=0.643 E(BOND)=75.089 E(ANGL)=48.832 | | E(DIHE)=70.175 E(IMPR)=11.433 E(VDW )=122.956 E(ELEC)=307.741 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=10.129 | | 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 564103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2239.629 E(kin)=7026.236 temperature=498.030 | | Etotal =-9265.865 grad(E)=33.899 E(BOND)=2105.244 E(ANGL)=1932.374 | | E(DIHE)=1517.515 E(IMPR)=179.584 E(VDW )=291.294 E(ELEC)=-15358.696 | | E(HARM)=0.000 E(CDIH)=14.124 E(NCS )=0.000 E(NOE )=52.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2249.360 E(kin)=7050.513 temperature=499.751 | | Etotal =-9299.873 grad(E)=34.238 E(BOND)=2113.824 E(ANGL)=1956.732 | | E(DIHE)=1506.691 E(IMPR)=173.031 E(VDW )=278.098 E(ELEC)=-15379.705 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=36.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.407 E(kin)=41.442 temperature=2.937 | | Etotal =44.848 grad(E)=0.299 E(BOND)=38.674 E(ANGL)=29.652 | | E(DIHE)=14.834 E(IMPR)=6.890 E(VDW )=43.090 E(ELEC)=62.116 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=7.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1985.157 E(kin)=7060.951 temperature=500.490 | | Etotal =-9046.109 grad(E)=34.649 E(BOND)=2154.518 E(ANGL)=1983.639 | | E(DIHE)=1533.892 E(IMPR)=172.493 E(VDW )=457.867 E(ELEC)=-15411.899 | | E(HARM)=0.000 E(CDIH)=14.127 E(NCS )=0.000 E(NOE )=49.254 | | 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 1800 steps ----------------------- | E(kin)+E(total)=490.615 E(kin)=50.681 temperature=3.592 | | Etotal =482.579 grad(E)=0.640 E(BOND)=74.636 E(ANGL)=48.615 | | E(DIHE)=69.391 E(IMPR)=11.331 E(VDW )=125.192 E(ELEC)=303.662 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=10.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2098.636 E(kin)=7093.117 temperature=502.770 | | Etotal =-9191.752 grad(E)=34.357 E(BOND)=2162.302 E(ANGL)=1907.645 | | E(DIHE)=1482.809 E(IMPR)=167.934 E(VDW )=313.608 E(ELEC)=-15271.540 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=38.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2168.672 E(kin)=7039.859 temperature=498.995 | | Etotal =-9208.530 grad(E)=34.338 E(BOND)=2117.294 E(ANGL)=1955.664 | | E(DIHE)=1495.691 E(IMPR)=168.797 E(VDW )=263.477 E(ELEC)=-15269.938 | | E(HARM)=0.000 E(CDIH)=14.635 E(NCS )=0.000 E(NOE )=45.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.054 E(kin)=44.608 temperature=3.162 | | Etotal =58.222 grad(E)=0.171 E(BOND)=34.411 E(ANGL)=38.690 | | E(DIHE)=11.534 E(IMPR)=6.452 E(VDW )=27.071 E(ELEC)=61.909 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1990.117 E(kin)=7060.381 temperature=500.450 | | Etotal =-9050.498 grad(E)=34.640 E(BOND)=2153.512 E(ANGL)=1982.883 | | E(DIHE)=1532.859 E(IMPR)=172.393 E(VDW )=452.614 E(ELEC)=-15408.062 | | E(HARM)=0.000 E(CDIH)=14.141 E(NCS )=0.000 E(NOE )=49.162 | | 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 1850 steps ----------------------- | E(kin)+E(total)=484.905 E(kin)=50.642 temperature=3.590 | | Etotal =476.837 grad(E)=0.634 E(BOND)=74.084 E(ANGL)=48.586 | | E(DIHE)=68.752 E(IMPR)=11.243 E(VDW )=127.526 E(ELEC)=300.586 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=10.237 | | 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 561985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2197.962 E(kin)=7014.360 temperature=497.188 | | Etotal =-9212.322 grad(E)=34.413 E(BOND)=2141.719 E(ANGL)=1960.377 | | E(DIHE)=1494.568 E(IMPR)=171.908 E(VDW )=292.498 E(ELEC)=-15329.447 | | E(HARM)=0.000 E(CDIH)=22.080 E(NCS )=0.000 E(NOE )=33.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.889 E(kin)=7063.920 temperature=500.701 | | Etotal =-9210.809 grad(E)=34.339 E(BOND)=2123.091 E(ANGL)=1971.682 | | E(DIHE)=1478.918 E(IMPR)=168.708 E(VDW )=341.384 E(ELEC)=-15348.631 | | E(HARM)=0.000 E(CDIH)=16.401 E(NCS )=0.000 E(NOE )=37.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.168 E(kin)=39.563 temperature=2.804 | | Etotal =57.639 grad(E)=0.209 E(BOND)=36.165 E(ANGL)=30.884 | | E(DIHE)=6.587 E(IMPR)=4.747 E(VDW )=22.265 E(ELEC)=52.665 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=3.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1994.243 E(kin)=7060.474 temperature=500.457 | | Etotal =-9054.717 grad(E)=34.633 E(BOND)=2152.711 E(ANGL)=1982.588 | | E(DIHE)=1531.440 E(IMPR)=172.297 E(VDW )=449.687 E(ELEC)=-15406.498 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=48.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=479.196 E(kin)=50.385 temperature=3.571 | | Etotal =471.313 grad(E)=0.628 E(BOND)=73.499 E(ANGL)=48.237 | | E(DIHE)=68.397 E(IMPR)=11.137 E(VDW )=127.142 E(ELEC)=296.880 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=10.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2152.356 E(kin)=7007.390 temperature=496.694 | | Etotal =-9159.746 grad(E)=34.514 E(BOND)=2125.126 E(ANGL)=2003.725 | | E(DIHE)=1469.585 E(IMPR)=167.930 E(VDW )=274.007 E(ELEC)=-15250.001 | | E(HARM)=0.000 E(CDIH)=19.471 E(NCS )=0.000 E(NOE )=30.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2141.498 E(kin)=7048.406 temperature=499.601 | | Etotal =-9189.904 grad(E)=34.310 E(BOND)=2120.163 E(ANGL)=1984.094 | | E(DIHE)=1480.142 E(IMPR)=173.708 E(VDW )=242.629 E(ELEC)=-15246.729 | | E(HARM)=0.000 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=40.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.961 E(kin)=36.971 temperature=2.621 | | Etotal =41.483 grad(E)=0.249 E(BOND)=42.038 E(ANGL)=25.985 | | E(DIHE)=9.975 E(IMPR)=3.621 E(VDW )=29.597 E(ELEC)=27.690 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=6.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1998.019 E(kin)=7060.165 temperature=500.435 | | Etotal =-9058.183 grad(E)=34.624 E(BOND)=2151.877 E(ANGL)=1982.627 | | E(DIHE)=1530.125 E(IMPR)=172.333 E(VDW )=444.377 E(ELEC)=-15402.402 | | E(HARM)=0.000 E(CDIH)=14.241 E(NCS )=0.000 E(NOE )=48.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=473.606 E(kin)=50.122 temperature=3.553 | | Etotal =465.769 grad(E)=0.623 E(BOND)=73.044 E(ANGL)=47.797 | | E(DIHE)=68.019 E(IMPR)=11.011 E(VDW )=129.785 E(ELEC)=294.169 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=10.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2101.754 E(kin)=6943.014 temperature=492.131 | | Etotal =-9044.769 grad(E)=34.748 E(BOND)=2169.314 E(ANGL)=2008.727 | | E(DIHE)=1476.892 E(IMPR)=172.744 E(VDW )=481.705 E(ELEC)=-15408.746 | | E(HARM)=0.000 E(CDIH)=13.773 E(NCS )=0.000 E(NOE )=40.823 | | 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)=-2113.610 E(kin)=7046.706 temperature=499.481 | | Etotal =-9160.316 grad(E)=34.330 E(BOND)=2126.898 E(ANGL)=1971.420 | | E(DIHE)=1469.361 E(IMPR)=163.613 E(VDW )=363.499 E(ELEC)=-15310.093 | | E(HARM)=0.000 E(CDIH)=15.815 E(NCS )=0.000 E(NOE )=39.171 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.913 E(kin)=44.556 temperature=3.158 | | Etotal =50.956 grad(E)=0.221 E(BOND)=33.500 E(ANGL)=40.867 | | E(DIHE)=7.342 E(IMPR)=4.590 E(VDW )=46.542 E(ELEC)=44.354 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=4.891 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2000.908 E(kin)=7059.828 temperature=500.411 | | Etotal =-9060.737 grad(E)=34.617 E(BOND)=2151.252 E(ANGL)=1982.347 | | E(DIHE)=1528.605 E(IMPR)=172.115 E(VDW )=442.355 E(ELEC)=-15400.094 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=48.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=468.024 E(kin)=50.035 temperature=3.547 | | Etotal =460.257 grad(E)=0.618 E(BOND)=72.424 E(ANGL)=47.668 | | E(DIHE)=67.840 E(IMPR)=10.981 E(VDW )=128.983 E(ELEC)=290.910 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=10.304 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4733 SELRPN: 0 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.00184 -0.01690 0.01349 ang. mom. [amu A/ps] : -23198.96859 190351.26223 30936.92629 kin. ener. [Kcal/mol] : 0.13321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 12142 exclusions, 4145 interactions(1-4) and 7997 GB exclusions NBONDS: found 558534 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)=-845.345 E(kin)=7128.188 temperature=505.256 | | Etotal =-7973.533 grad(E)=34.302 E(BOND)=2131.532 E(ANGL)=2064.052 | | E(DIHE)=2461.486 E(IMPR)=241.841 E(VDW )=481.705 E(ELEC)=-15408.746 | | E(HARM)=0.000 E(CDIH)=13.773 E(NCS )=0.000 E(NOE )=40.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1272.753 E(kin)=7022.888 temperature=497.793 | | Etotal =-8295.641 grad(E)=34.446 E(BOND)=2221.104 E(ANGL)=1968.293 | | E(DIHE)=2333.931 E(IMPR)=218.585 E(VDW )=346.854 E(ELEC)=-15438.429 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=40.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1055.683 E(kin)=7105.434 temperature=503.644 | | Etotal =-8161.117 grad(E)=35.120 E(BOND)=2207.862 E(ANGL)=2030.106 | | E(DIHE)=2366.279 E(IMPR)=211.779 E(VDW )=389.384 E(ELEC)=-15420.961 | | E(HARM)=0.000 E(CDIH)=14.469 E(NCS )=0.000 E(NOE )=39.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.650 E(kin)=64.379 temperature=4.563 | | Etotal =168.431 grad(E)=0.547 E(BOND)=49.629 E(ANGL)=44.239 | | E(DIHE)=29.882 E(IMPR)=11.164 E(VDW )=62.579 E(ELEC)=31.245 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=5.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1067.068 E(kin)=7124.894 temperature=505.023 | | Etotal =-8191.961 grad(E)=34.628 E(BOND)=2202.169 E(ANGL)=1952.874 | | E(DIHE)=2349.003 E(IMPR)=193.653 E(VDW )=307.511 E(ELEC)=-15258.658 | | E(HARM)=0.000 E(CDIH)=14.036 E(NCS )=0.000 E(NOE )=47.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1174.392 E(kin)=7032.420 temperature=498.468 | | Etotal =-8206.812 grad(E)=34.959 E(BOND)=2180.712 E(ANGL)=1998.739 | | E(DIHE)=2331.815 E(IMPR)=201.945 E(VDW )=314.697 E(ELEC)=-15294.656 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=47.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.248 E(kin)=54.161 temperature=3.839 | | Etotal =92.735 grad(E)=0.344 E(BOND)=46.511 E(ANGL)=44.527 | | E(DIHE)=10.317 E(IMPR)=5.970 E(VDW )=20.540 E(ELEC)=59.230 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=3.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1115.037 E(kin)=7068.927 temperature=501.056 | | Etotal =-8183.964 grad(E)=35.039 E(BOND)=2194.287 E(ANGL)=2014.422 | | E(DIHE)=2349.047 E(IMPR)=206.862 E(VDW )=352.041 E(ELEC)=-15357.809 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=43.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.625 E(kin)=69.798 temperature=4.947 | | Etotal =137.864 grad(E)=0.464 E(BOND)=49.974 E(ANGL)=47.073 | | E(DIHE)=28.225 E(IMPR)=10.214 E(VDW )=59.695 E(ELEC)=78.933 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=5.603 | | 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 557678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1077.287 E(kin)=7071.120 temperature=501.211 | | Etotal =-8148.407 grad(E)=34.796 E(BOND)=2242.826 E(ANGL)=1979.770 | | E(DIHE)=2329.884 E(IMPR)=194.694 E(VDW )=286.800 E(ELEC)=-15245.118 | | E(HARM)=0.000 E(CDIH)=11.743 E(NCS )=0.000 E(NOE )=50.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1069.669 E(kin)=7053.716 temperature=499.978 | | Etotal =-8123.385 grad(E)=35.040 E(BOND)=2194.409 E(ANGL)=1998.452 | | E(DIHE)=2329.709 E(IMPR)=196.668 E(VDW )=350.053 E(ELEC)=-15254.778 | | E(HARM)=0.000 E(CDIH)=11.346 E(NCS )=0.000 E(NOE )=50.755 | | 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)=17.703 E(kin)=44.366 temperature=3.145 | | Etotal =47.044 grad(E)=0.341 E(BOND)=46.144 E(ANGL)=34.987 | | E(DIHE)=11.493 E(IMPR)=8.537 E(VDW )=31.120 E(ELEC)=43.455 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1099.915 E(kin)=7063.857 temperature=500.696 | | Etotal =-8163.771 grad(E)=35.040 E(BOND)=2194.328 E(ANGL)=2009.099 | | E(DIHE)=2342.601 E(IMPR)=203.464 E(VDW )=351.378 E(ELEC)=-15323.465 | | E(HARM)=0.000 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=45.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.442 E(kin)=62.892 temperature=4.458 | | Etotal =119.265 grad(E)=0.427 E(BOND)=48.731 E(ANGL)=44.067 | | E(DIHE)=25.656 E(IMPR)=10.814 E(VDW )=51.956 E(ELEC)=84.511 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=6.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1247.140 E(kin)=7101.549 temperature=503.368 | | Etotal =-8348.689 grad(E)=34.224 E(BOND)=2136.583 E(ANGL)=2016.659 | | E(DIHE)=2321.253 E(IMPR)=183.976 E(VDW )=348.364 E(ELEC)=-15423.254 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=62.823 | | 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)=-1147.004 E(kin)=7074.627 temperature=501.460 | | Etotal =-8221.631 grad(E)=34.915 E(BOND)=2184.490 E(ANGL)=2009.850 | | E(DIHE)=2342.820 E(IMPR)=189.030 E(VDW )=259.239 E(ELEC)=-15269.203 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=50.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.190 E(kin)=47.525 temperature=3.369 | | Etotal =81.314 grad(E)=0.351 E(BOND)=33.313 E(ANGL)=33.193 | | E(DIHE)=10.203 E(IMPR)=6.981 E(VDW )=32.742 E(ELEC)=60.208 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=9.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1111.687 E(kin)=7066.549 temperature=500.887 | | Etotal =-8178.236 grad(E)=35.009 E(BOND)=2191.868 E(ANGL)=2009.287 | | E(DIHE)=2342.656 E(IMPR)=199.855 E(VDW )=328.343 E(ELEC)=-15309.900 | | E(HARM)=0.000 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=47.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.922 E(kin)=59.607 temperature=4.225 | | Etotal =113.793 grad(E)=0.413 E(BOND)=45.570 E(ANGL)=41.617 | | E(DIHE)=22.797 E(IMPR)=11.788 E(VDW )=62.325 E(ELEC)=82.552 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=7.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.01371 0.03324 -0.00802 ang. mom. [amu A/ps] :-151336.59502-286076.97559 163578.36778 kin. ener. [Kcal/mol] : 0.38379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-1608.044 E(kin)=6645.502 temperature=471.043 | | Etotal =-8253.545 grad(E)=33.818 E(BOND)=2101.503 E(ANGL)=2073.292 | | E(DIHE)=2321.253 E(IMPR)=257.567 E(VDW )=348.364 E(ELEC)=-15423.254 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=62.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1743.310 E(kin)=6842.150 temperature=484.982 | | Etotal =-8585.460 grad(E)=33.490 E(BOND)=2052.525 E(ANGL)=1849.780 | | E(DIHE)=2315.711 E(IMPR)=230.855 E(VDW )=327.181 E(ELEC)=-15417.474 | | E(HARM)=0.000 E(CDIH)=17.466 E(NCS )=0.000 E(NOE )=38.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1662.767 E(kin)=6722.513 temperature=476.502 | | Etotal =-8385.281 grad(E)=34.310 E(BOND)=2131.312 E(ANGL)=1940.167 | | E(DIHE)=2323.224 E(IMPR)=241.871 E(VDW )=323.731 E(ELEC)=-15402.659 | | E(HARM)=0.000 E(CDIH)=12.543 E(NCS )=0.000 E(NOE )=44.530 | | 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)=54.898 E(kin)=59.207 temperature=4.197 | | Etotal =81.262 grad(E)=0.377 E(BOND)=47.918 E(ANGL)=55.477 | | E(DIHE)=10.097 E(IMPR)=10.608 E(VDW )=22.622 E(ELEC)=41.467 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=9.732 | | 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 557190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1750.066 E(kin)=6729.609 temperature=477.004 | | Etotal =-8479.675 grad(E)=34.177 E(BOND)=2123.103 E(ANGL)=1962.111 | | E(DIHE)=2307.460 E(IMPR)=246.302 E(VDW )=286.662 E(ELEC)=-15451.565 | | E(HARM)=0.000 E(CDIH)=13.491 E(NCS )=0.000 E(NOE )=32.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1729.795 E(kin)=6701.121 temperature=474.985 | | Etotal =-8430.917 grad(E)=34.241 E(BOND)=2118.283 E(ANGL)=1938.461 | | E(DIHE)=2324.943 E(IMPR)=242.776 E(VDW )=337.209 E(ELEC)=-15454.516 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=47.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.087 E(kin)=51.921 temperature=3.680 | | Etotal =50.788 grad(E)=0.229 E(BOND)=50.672 E(ANGL)=45.807 | | E(DIHE)=15.963 E(IMPR)=11.072 E(VDW )=33.259 E(ELEC)=44.237 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=8.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1696.281 E(kin)=6711.817 temperature=475.743 | | Etotal =-8408.099 grad(E)=34.276 E(BOND)=2124.798 E(ANGL)=1939.314 | | E(DIHE)=2324.084 E(IMPR)=242.323 E(VDW )=330.470 E(ELEC)=-15428.588 | | E(HARM)=0.000 E(CDIH)=13.551 E(NCS )=0.000 E(NOE )=45.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=53.215 E(kin)=56.701 temperature=4.019 | | Etotal =71.499 grad(E)=0.314 E(BOND)=49.743 E(ANGL)=50.879 | | E(DIHE)=13.384 E(IMPR)=10.852 E(VDW )=29.230 E(ELEC)=50.105 | | E(HARM)=0.000 E(CDIH)=3.845 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 | ------------------------------------------------------------------------------- NBONDS: found 556656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1847.211 E(kin)=6753.043 temperature=478.666 | | Etotal =-8600.254 grad(E)=33.972 E(BOND)=2096.961 E(ANGL)=1847.638 | | E(DIHE)=2318.825 E(IMPR)=229.028 E(VDW )=356.136 E(ELEC)=-15506.400 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=49.340 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1844.134 E(kin)=6713.155 temperature=475.838 | | Etotal =-8557.289 grad(E)=34.200 E(BOND)=2107.821 E(ANGL)=1926.515 | | E(DIHE)=2307.618 E(IMPR)=230.408 E(VDW )=291.902 E(ELEC)=-15478.527 | | E(HARM)=0.000 E(CDIH)=12.836 E(NCS )=0.000 E(NOE )=44.138 | | 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)=39.530 E(kin)=51.181 temperature=3.628 | | Etotal =52.948 grad(E)=0.234 E(BOND)=43.181 E(ANGL)=37.585 | | E(DIHE)=8.310 E(IMPR)=11.746 E(VDW )=17.757 E(ELEC)=43.612 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=7.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1745.565 E(kin)=6712.263 temperature=475.775 | | Etotal =-8457.829 grad(E)=34.251 E(BOND)=2119.139 E(ANGL)=1935.048 | | E(DIHE)=2318.595 E(IMPR)=238.352 E(VDW )=317.614 E(ELEC)=-15445.234 | | E(HARM)=0.000 E(CDIH)=13.313 E(NCS )=0.000 E(NOE )=45.345 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.245 E(kin)=54.926 temperature=3.893 | | Etotal =96.378 grad(E)=0.292 E(BOND)=48.323 E(ANGL)=47.256 | | E(DIHE)=14.237 E(IMPR)=12.492 E(VDW )=31.705 E(ELEC)=53.497 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=8.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1909.430 E(kin)=6653.166 temperature=471.586 | | Etotal =-8562.596 grad(E)=34.054 E(BOND)=2086.192 E(ANGL)=1911.310 | | E(DIHE)=2322.447 E(IMPR)=214.487 E(VDW )=351.071 E(ELEC)=-15517.259 | | E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=53.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.087 E(kin)=6706.976 temperature=475.400 | | Etotal =-8605.063 grad(E)=34.098 E(BOND)=2100.189 E(ANGL)=1913.376 | | E(DIHE)=2323.625 E(IMPR)=230.487 E(VDW )=425.028 E(ELEC)=-15654.641 | | E(HARM)=0.000 E(CDIH)=13.607 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.259 E(kin)=42.441 temperature=3.008 | | Etotal =42.238 grad(E)=0.117 E(BOND)=39.885 E(ANGL)=43.962 | | E(DIHE)=7.395 E(IMPR)=7.480 E(VDW )=39.124 E(ELEC)=68.708 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=6.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1783.696 E(kin)=6710.942 temperature=475.681 | | Etotal =-8494.637 grad(E)=34.213 E(BOND)=2114.401 E(ANGL)=1929.630 | | E(DIHE)=2319.853 E(IMPR)=236.385 E(VDW )=344.468 E(ELEC)=-15497.586 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=44.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.921 E(kin)=52.137 temperature=3.696 | | Etotal =107.132 grad(E)=0.268 E(BOND)=47.078 E(ANGL)=47.392 | | E(DIHE)=13.055 E(IMPR)=11.942 E(VDW )=57.445 E(ELEC)=107.465 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=8.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.03184 0.00350 0.02674 ang. mom. [amu A/ps] : 1717.47451 283295.00548 108135.77385 kin. ener. [Kcal/mol] : 0.49238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-2204.746 E(kin)=6252.091 temperature=443.157 | | Etotal =-8456.837 grad(E)=33.713 E(BOND)=2053.198 E(ANGL)=1964.267 | | E(DIHE)=2322.447 E(IMPR)=300.282 E(VDW )=351.071 E(ELEC)=-15517.259 | | E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=53.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2661.990 E(kin)=6353.005 temperature=450.310 | | Etotal =-9014.995 grad(E)=32.909 E(BOND)=2048.957 E(ANGL)=1771.259 | | E(DIHE)=2325.914 E(IMPR)=262.292 E(VDW )=405.452 E(ELEC)=-15887.013 | | E(HARM)=0.000 E(CDIH)=15.576 E(NCS )=0.000 E(NOE )=42.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2437.568 E(kin)=6406.140 temperature=454.077 | | Etotal =-8843.708 grad(E)=33.352 E(BOND)=2049.934 E(ANGL)=1832.529 | | E(DIHE)=2317.111 E(IMPR)=276.298 E(VDW )=374.395 E(ELEC)=-15747.742 | | E(HARM)=0.000 E(CDIH)=11.877 E(NCS )=0.000 E(NOE )=41.892 | | 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)=163.512 E(kin)=53.899 temperature=3.820 | | Etotal =163.270 grad(E)=0.371 E(BOND)=42.442 E(ANGL)=43.273 | | E(DIHE)=8.625 E(IMPR)=12.484 E(VDW )=14.836 E(ELEC)=111.874 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=6.246 | | 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 558001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2602.498 E(kin)=6379.713 temperature=452.203 | | Etotal =-8982.210 grad(E)=33.142 E(BOND)=2063.231 E(ANGL)=1795.902 | | E(DIHE)=2300.337 E(IMPR)=256.029 E(VDW )=375.004 E(ELEC)=-15821.747 | | E(HARM)=0.000 E(CDIH)=9.740 E(NCS )=0.000 E(NOE )=39.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2598.189 E(kin)=6343.206 temperature=449.616 | | Etotal =-8941.395 grad(E)=33.174 E(BOND)=2040.077 E(ANGL)=1812.058 | | E(DIHE)=2306.550 E(IMPR)=256.272 E(VDW )=372.405 E(ELEC)=-15785.788 | | E(HARM)=0.000 E(CDIH)=13.444 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.601 E(kin)=42.357 temperature=3.002 | | Etotal =51.016 grad(E)=0.221 E(BOND)=30.055 E(ANGL)=33.201 | | E(DIHE)=7.143 E(IMPR)=7.321 E(VDW )=19.739 E(ELEC)=39.672 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2517.878 E(kin)=6374.673 temperature=451.846 | | Etotal =-8892.551 grad(E)=33.263 E(BOND)=2045.005 E(ANGL)=1822.293 | | E(DIHE)=2311.831 E(IMPR)=266.285 E(VDW )=373.400 E(ELEC)=-15766.765 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=42.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.534 E(kin)=57.791 temperature=4.096 | | Etotal =130.444 grad(E)=0.318 E(BOND)=37.103 E(ANGL)=39.903 | | E(DIHE)=9.518 E(IMPR)=14.317 E(VDW )=17.489 E(ELEC)=86.062 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=5.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2680.652 E(kin)=6392.873 temperature=453.136 | | Etotal =-9073.525 grad(E)=32.715 E(BOND)=1993.333 E(ANGL)=1791.730 | | E(DIHE)=2289.113 E(IMPR)=237.666 E(VDW )=397.003 E(ELEC)=-15844.948 | | E(HARM)=0.000 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=49.759 | | 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)=-2581.243 E(kin)=6357.156 temperature=450.604 | | Etotal =-8938.400 grad(E)=33.231 E(BOND)=2049.638 E(ANGL)=1792.471 | | E(DIHE)=2310.017 E(IMPR)=250.456 E(VDW )=419.923 E(ELEC)=-15821.428 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=46.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.316 E(kin)=52.624 temperature=3.730 | | Etotal =76.404 grad(E)=0.343 E(BOND)=38.053 E(ANGL)=44.001 | | E(DIHE)=12.857 E(IMPR)=9.893 E(VDW )=22.484 E(ELEC)=26.527 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=3.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2539.000 E(kin)=6368.834 temperature=451.432 | | Etotal =-8907.834 grad(E)=33.252 E(BOND)=2046.550 E(ANGL)=1812.353 | | E(DIHE)=2311.226 E(IMPR)=261.009 E(VDW )=388.908 E(ELEC)=-15784.986 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=44.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.117 E(kin)=56.726 temperature=4.021 | | Etotal =117.289 grad(E)=0.327 E(BOND)=37.486 E(ANGL)=43.640 | | E(DIHE)=10.780 E(IMPR)=14.999 E(VDW )=29.213 E(ELEC)=76.396 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=5.380 | | 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 560605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2710.925 E(kin)=6282.704 temperature=445.327 | | Etotal =-8993.629 grad(E)=33.331 E(BOND)=2088.599 E(ANGL)=1833.704 | | E(DIHE)=2290.672 E(IMPR)=255.135 E(VDW )=427.317 E(ELEC)=-15938.868 | | E(HARM)=0.000 E(CDIH)=16.584 E(NCS )=0.000 E(NOE )=33.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2699.317 E(kin)=6350.803 temperature=450.154 | | Etotal =-9050.120 grad(E)=33.083 E(BOND)=2036.701 E(ANGL)=1805.256 | | E(DIHE)=2298.697 E(IMPR)=256.639 E(VDW )=401.546 E(ELEC)=-15910.304 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=48.630 | | 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)=15.222 E(kin)=40.271 temperature=2.854 | | Etotal =41.614 grad(E)=0.291 E(BOND)=33.632 E(ANGL)=32.144 | | E(DIHE)=8.128 E(IMPR)=7.262 E(VDW )=18.186 E(ELEC)=27.603 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2579.079 E(kin)=6364.326 temperature=451.113 | | Etotal =-8943.406 grad(E)=33.210 E(BOND)=2044.087 E(ANGL)=1810.578 | | E(DIHE)=2308.094 E(IMPR)=259.916 E(VDW )=392.067 E(ELEC)=-15816.316 | | E(HARM)=0.000 E(CDIH)=12.899 E(NCS )=0.000 E(NOE )=45.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.183 E(kin)=53.663 temperature=3.804 | | Etotal =120.609 grad(E)=0.327 E(BOND)=36.808 E(ANGL)=41.184 | | E(DIHE)=11.537 E(IMPR)=13.619 E(VDW )=27.435 E(ELEC)=86.674 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=5.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.06216 0.04972 -0.00864 ang. mom. [amu A/ps] :-101032.35988 319071.30421 -29521.09565 kin. ener. [Kcal/mol] : 1.81312 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-2762.044 E(kin)=6111.317 temperature=433.179 | | Etotal =-8873.361 grad(E)=33.054 E(BOND)=2055.338 E(ANGL)=1885.179 | | E(DIHE)=2290.672 E(IMPR)=357.189 E(VDW )=427.317 E(ELEC)=-15938.868 | | E(HARM)=0.000 E(CDIH)=16.584 E(NCS )=0.000 E(NOE )=33.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3371.055 E(kin)=6048.078 temperature=428.697 | | Etotal =-9419.134 grad(E)=32.275 E(BOND)=2030.687 E(ANGL)=1669.814 | | E(DIHE)=2281.648 E(IMPR)=260.171 E(VDW )=416.001 E(ELEC)=-16136.874 | | E(HARM)=0.000 E(CDIH)=13.522 E(NCS )=0.000 E(NOE )=45.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3108.377 E(kin)=6070.290 temperature=430.271 | | Etotal =-9178.667 grad(E)=32.873 E(BOND)=2018.032 E(ANGL)=1730.543 | | E(DIHE)=2294.016 E(IMPR)=288.392 E(VDW )=391.190 E(ELEC)=-15959.575 | | E(HARM)=0.000 E(CDIH)=10.586 E(NCS )=0.000 E(NOE )=48.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.226 E(kin)=55.868 temperature=3.960 | | Etotal =154.875 grad(E)=0.349 E(BOND)=48.559 E(ANGL)=59.527 | | E(DIHE)=7.178 E(IMPR)=22.829 E(VDW )=31.308 E(ELEC)=71.117 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=7.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3425.244 E(kin)=5875.393 temperature=416.456 | | Etotal =-9300.637 grad(E)=32.674 E(BOND)=2048.972 E(ANGL)=1679.548 | | E(DIHE)=2312.259 E(IMPR)=302.390 E(VDW )=483.419 E(ELEC)=-16178.381 | | E(HARM)=0.000 E(CDIH)=7.794 E(NCS )=0.000 E(NOE )=43.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3446.136 E(kin)=5998.733 temperature=425.199 | | Etotal =-9444.869 grad(E)=32.365 E(BOND)=1979.060 E(ANGL)=1665.733 | | E(DIHE)=2309.742 E(IMPR)=264.334 E(VDW )=444.324 E(ELEC)=-16163.990 | | E(HARM)=0.000 E(CDIH)=11.410 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.179 E(kin)=44.333 temperature=3.142 | | Etotal =51.489 grad(E)=0.183 E(BOND)=35.526 E(ANGL)=24.247 | | E(DIHE)=10.447 E(IMPR)=13.851 E(VDW )=22.315 E(ELEC)=38.512 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=7.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3277.257 E(kin)=6034.511 temperature=427.735 | | Etotal =-9311.768 grad(E)=32.619 E(BOND)=1998.546 E(ANGL)=1698.138 | | E(DIHE)=2301.879 E(IMPR)=276.363 E(VDW )=417.757 E(ELEC)=-16061.783 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=46.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.429 E(kin)=61.834 temperature=4.383 | | Etotal =176.166 grad(E)=0.377 E(BOND)=46.795 E(ANGL)=55.819 | | E(DIHE)=11.923 E(IMPR)=22.388 E(VDW )=38.012 E(ELEC)=117.118 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=7.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3572.502 E(kin)=5952.018 temperature=421.888 | | Etotal =-9524.520 grad(E)=32.238 E(BOND)=2009.419 E(ANGL)=1662.434 | | E(DIHE)=2318.681 E(IMPR)=276.273 E(VDW )=480.138 E(ELEC)=-16322.464 | | E(HARM)=0.000 E(CDIH)=11.778 E(NCS )=0.000 E(NOE )=39.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3513.270 E(kin)=6015.390 temperature=426.380 | | Etotal =-9528.660 grad(E)=32.245 E(BOND)=1963.702 E(ANGL)=1672.371 | | E(DIHE)=2321.366 E(IMPR)=270.755 E(VDW )=475.928 E(ELEC)=-16286.923 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=42.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.713 E(kin)=49.616 temperature=3.517 | | Etotal =80.858 grad(E)=0.219 E(BOND)=42.049 E(ANGL)=28.647 | | E(DIHE)=9.889 E(IMPR)=12.822 E(VDW )=10.720 E(ELEC)=51.447 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=7.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3355.928 E(kin)=6028.138 temperature=427.283 | | Etotal =-9384.065 grad(E)=32.494 E(BOND)=1986.931 E(ANGL)=1689.549 | | E(DIHE)=2308.375 E(IMPR)=274.494 E(VDW )=437.147 E(ELEC)=-16136.829 | | E(HARM)=0.000 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=45.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.423 E(kin)=58.743 temperature=4.164 | | Etotal =182.545 grad(E)=0.377 E(BOND)=48.156 E(ANGL)=49.983 | | E(DIHE)=14.552 E(IMPR)=19.898 E(VDW )=41.875 E(ELEC)=145.914 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=7.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3543.630 E(kin)=5961.304 temperature=422.546 | | Etotal =-9504.935 grad(E)=32.466 E(BOND)=1981.828 E(ANGL)=1667.806 | | E(DIHE)=2298.535 E(IMPR)=267.939 E(VDW )=501.288 E(ELEC)=-16291.006 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=54.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3558.620 E(kin)=5992.862 temperature=424.783 | | Etotal =-9551.482 grad(E)=32.238 E(BOND)=1966.567 E(ANGL)=1667.473 | | E(DIHE)=2302.160 E(IMPR)=274.300 E(VDW )=492.058 E(ELEC)=-16304.254 | | E(HARM)=0.000 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=40.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.855 E(kin)=40.879 temperature=2.898 | | Etotal =41.552 grad(E)=0.160 E(BOND)=38.307 E(ANGL)=20.540 | | E(DIHE)=9.902 E(IMPR)=11.634 E(VDW )=14.363 E(ELEC)=22.801 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=6.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3406.601 E(kin)=6019.319 temperature=426.658 | | Etotal =-9425.920 grad(E)=32.430 E(BOND)=1981.840 E(ANGL)=1684.030 | | E(DIHE)=2306.821 E(IMPR)=274.445 E(VDW )=450.875 E(ELEC)=-16178.685 | | E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=44.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.128 E(kin)=56.914 temperature=4.034 | | Etotal =175.154 grad(E)=0.354 E(BOND)=46.732 E(ANGL)=45.503 | | E(DIHE)=13.805 E(IMPR)=18.188 E(VDW )=43.955 E(ELEC)=146.130 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=7.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.05590 -0.00785 0.00154 ang. mom. [amu A/ps] : 21622.16855-205410.96782 265899.89609 kin. ener. [Kcal/mol] : 0.90172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-3808.564 E(kin)=5577.617 temperature=395.350 | | Etotal =-9386.181 grad(E)=32.184 E(BOND)=1946.691 E(ANGL)=1714.520 | | E(DIHE)=2298.535 E(IMPR)=375.114 E(VDW )=501.288 E(ELEC)=-16291.006 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=54.527 | | 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 567953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4163.156 E(kin)=5632.312 temperature=399.227 | | Etotal =-9795.469 grad(E)=31.581 E(BOND)=1830.424 E(ANGL)=1696.219 | | E(DIHE)=2307.099 E(IMPR)=289.400 E(VDW )=518.614 E(ELEC)=-16497.554 | | E(HARM)=0.000 E(CDIH)=11.395 E(NCS )=0.000 E(NOE )=48.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4033.743 E(kin)=5687.726 temperature=403.154 | | Etotal =-9721.469 grad(E)=31.391 E(BOND)=1904.709 E(ANGL)=1644.713 | | E(DIHE)=2295.366 E(IMPR)=305.302 E(VDW )=476.587 E(ELEC)=-16403.685 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=46.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.928 E(kin)=52.217 temperature=3.701 | | Etotal =114.043 grad(E)=0.473 E(BOND)=36.814 E(ANGL)=49.501 | | E(DIHE)=9.396 E(IMPR)=20.642 E(VDW )=20.300 E(ELEC)=83.850 | | E(HARM)=0.000 E(CDIH)=2.566 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 569418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4329.115 E(kin)=5636.836 temperature=399.547 | | Etotal =-9965.951 grad(E)=31.643 E(BOND)=1816.849 E(ANGL)=1657.350 | | E(DIHE)=2307.125 E(IMPR)=281.216 E(VDW )=481.038 E(ELEC)=-16556.508 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=36.839 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4271.030 E(kin)=5665.551 temperature=401.583 | | Etotal =-9936.581 grad(E)=31.058 E(BOND)=1881.028 E(ANGL)=1614.906 | | E(DIHE)=2290.819 E(IMPR)=268.158 E(VDW )=499.495 E(ELEC)=-16545.346 | | E(HARM)=0.000 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=46.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.805 E(kin)=56.436 temperature=4.000 | | Etotal =70.007 grad(E)=0.529 E(BOND)=38.166 E(ANGL)=38.855 | | E(DIHE)=9.023 E(IMPR)=11.809 E(VDW )=30.314 E(ELEC)=41.664 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=3.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4152.386 E(kin)=5676.639 temperature=402.368 | | Etotal =-9829.025 grad(E)=31.225 E(BOND)=1892.868 E(ANGL)=1629.810 | | E(DIHE)=2293.093 E(IMPR)=286.730 E(VDW )=488.041 E(ELEC)=-16474.516 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=46.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.809 E(kin)=55.487 temperature=3.933 | | Etotal =143.254 grad(E)=0.529 E(BOND)=39.321 E(ANGL)=46.927 | | E(DIHE)=9.488 E(IMPR)=25.053 E(VDW )=28.226 E(ELEC)=96.955 | | E(HARM)=0.000 E(CDIH)=2.399 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 | ------------------------------------------------------------------------------- NBONDS: found 571115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4365.984 E(kin)=5650.333 temperature=400.504 | | Etotal =-10016.318 grad(E)=31.085 E(BOND)=1823.271 E(ANGL)=1613.200 | | E(DIHE)=2282.112 E(IMPR)=282.716 E(VDW )=536.625 E(ELEC)=-16616.645 | | E(HARM)=0.000 E(CDIH)=13.756 E(NCS )=0.000 E(NOE )=48.646 | | 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)=-4350.805 E(kin)=5647.124 temperature=400.276 | | Etotal =-9997.929 grad(E)=30.975 E(BOND)=1868.951 E(ANGL)=1581.980 | | E(DIHE)=2291.350 E(IMPR)=279.431 E(VDW )=496.242 E(ELEC)=-16572.910 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=45.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.683 E(kin)=53.818 temperature=3.815 | | Etotal =61.098 grad(E)=0.641 E(BOND)=51.180 E(ANGL)=43.790 | | E(DIHE)=9.974 E(IMPR)=7.842 E(VDW )=27.069 E(ELEC)=62.878 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=7.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4218.526 E(kin)=5666.800 temperature=401.671 | | Etotal =-9885.326 grad(E)=31.141 E(BOND)=1884.896 E(ANGL)=1613.867 | | E(DIHE)=2292.512 E(IMPR)=284.297 E(VDW )=490.775 E(ELEC)=-16507.314 | | E(HARM)=0.000 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=46.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.657 E(kin)=56.670 temperature=4.017 | | Etotal =145.825 grad(E)=0.580 E(BOND)=45.067 E(ANGL)=51.144 | | E(DIHE)=9.687 E(IMPR)=21.232 E(VDW )=28.113 E(ELEC)=98.672 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=5.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4429.473 E(kin)=5626.440 temperature=398.810 | | Etotal =-10055.913 grad(E)=30.544 E(BOND)=1784.494 E(ANGL)=1640.188 | | E(DIHE)=2296.389 E(IMPR)=264.327 E(VDW )=502.162 E(ELEC)=-16596.714 | | E(HARM)=0.000 E(CDIH)=10.280 E(NCS )=0.000 E(NOE )=42.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4397.806 E(kin)=5649.368 temperature=400.435 | | Etotal =-10047.175 grad(E)=30.906 E(BOND)=1867.882 E(ANGL)=1588.214 | | E(DIHE)=2295.869 E(IMPR)=284.347 E(VDW )=551.195 E(ELEC)=-16695.919 | | E(HARM)=0.000 E(CDIH)=11.003 E(NCS )=0.000 E(NOE )=50.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.290 E(kin)=36.349 temperature=2.576 | | Etotal =43.337 grad(E)=0.440 E(BOND)=39.225 E(ANGL)=36.992 | | E(DIHE)=9.838 E(IMPR)=11.856 E(VDW )=41.679 E(ELEC)=60.314 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4263.346 E(kin)=5662.442 temperature=401.362 | | Etotal =-9925.788 grad(E)=31.082 E(BOND)=1880.642 E(ANGL)=1607.453 | | E(DIHE)=2293.351 E(IMPR)=284.310 E(VDW )=505.880 E(ELEC)=-16554.465 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=47.195 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.857 E(kin)=52.877 temperature=3.748 | | Etotal =146.047 grad(E)=0.558 E(BOND)=44.297 E(ANGL)=49.267 | | E(DIHE)=9.833 E(IMPR)=19.319 E(VDW )=41.370 E(ELEC)=121.989 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.01345 -0.01269 0.03794 ang. mom. [amu A/ps] :-239337.45335 235007.02451 29789.31630 kin. ener. [Kcal/mol] : 0.50385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-4567.002 E(kin)=5367.328 temperature=380.444 | | Etotal =-9934.330 grad(E)=30.390 E(BOND)=1753.997 E(ANGL)=1686.537 | | E(DIHE)=2296.389 E(IMPR)=370.059 E(VDW )=502.162 E(ELEC)=-16596.714 | | E(HARM)=0.000 E(CDIH)=10.280 E(NCS )=0.000 E(NOE )=42.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5038.109 E(kin)=5282.001 temperature=374.396 | | Etotal =-10320.110 grad(E)=30.436 E(BOND)=1798.784 E(ANGL)=1547.768 | | E(DIHE)=2274.683 E(IMPR)=307.038 E(VDW )=513.700 E(ELEC)=-16818.442 | | E(HARM)=0.000 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=47.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4836.999 E(kin)=5348.064 temperature=379.079 | | Etotal =-10185.063 grad(E)=30.496 E(BOND)=1849.628 E(ANGL)=1536.616 | | E(DIHE)=2300.709 E(IMPR)=304.817 E(VDW )=549.681 E(ELEC)=-16781.492 | | E(HARM)=0.000 E(CDIH)=9.982 E(NCS )=0.000 E(NOE )=44.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.029 E(kin)=42.261 temperature=2.996 | | Etotal =131.672 grad(E)=0.356 E(BOND)=43.031 E(ANGL)=45.301 | | E(DIHE)=10.031 E(IMPR)=15.027 E(VDW )=43.957 E(ELEC)=98.391 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5129.803 E(kin)=5288.588 temperature=374.863 | | Etotal =-10418.391 grad(E)=30.288 E(BOND)=1804.147 E(ANGL)=1507.785 | | E(DIHE)=2295.997 E(IMPR)=294.405 E(VDW )=552.266 E(ELEC)=-16933.714 | | E(HARM)=0.000 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=48.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5078.566 E(kin)=5302.109 temperature=375.821 | | Etotal =-10380.675 grad(E)=30.193 E(BOND)=1819.670 E(ANGL)=1499.292 | | E(DIHE)=2282.823 E(IMPR)=292.842 E(VDW )=502.384 E(ELEC)=-16834.954 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=46.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.813 E(kin)=34.326 temperature=2.433 | | Etotal =52.452 grad(E)=0.249 E(BOND)=34.080 E(ANGL)=23.187 | | E(DIHE)=12.472 E(IMPR)=10.676 E(VDW )=30.065 E(ELEC)=51.284 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=5.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4957.782 E(kin)=5325.087 temperature=377.450 | | Etotal =-10282.869 grad(E)=30.345 E(BOND)=1834.649 E(ANGL)=1517.954 | | E(DIHE)=2291.766 E(IMPR)=298.830 E(VDW )=526.032 E(ELEC)=-16808.223 | | E(HARM)=0.000 E(CDIH)=10.153 E(NCS )=0.000 E(NOE )=45.970 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.462 E(kin)=44.834 temperature=3.178 | | Etotal =140.037 grad(E)=0.343 E(BOND)=41.605 E(ANGL)=40.536 | | E(DIHE)=14.424 E(IMPR)=14.344 E(VDW )=44.467 E(ELEC)=82.885 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=4.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5232.667 E(kin)=5291.127 temperature=375.043 | | Etotal =-10523.794 grad(E)=30.391 E(BOND)=1828.934 E(ANGL)=1467.179 | | E(DIHE)=2278.890 E(IMPR)=258.330 E(VDW )=601.842 E(ELEC)=-17005.497 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=39.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5177.688 E(kin)=5303.752 temperature=375.938 | | Etotal =-10481.440 grad(E)=30.073 E(BOND)=1819.933 E(ANGL)=1487.328 | | E(DIHE)=2287.837 E(IMPR)=280.573 E(VDW )=574.402 E(ELEC)=-16984.425 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=43.807 | | 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)=36.865 E(kin)=29.984 temperature=2.125 | | Etotal =48.327 grad(E)=0.189 E(BOND)=33.706 E(ANGL)=30.446 | | E(DIHE)=7.284 E(IMPR)=14.441 E(VDW )=25.394 E(ELEC)=41.511 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=7.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5031.084 E(kin)=5317.975 temperature=376.946 | | Etotal =-10349.060 grad(E)=30.254 E(BOND)=1829.744 E(ANGL)=1507.745 | | E(DIHE)=2290.456 E(IMPR)=292.744 E(VDW )=542.155 E(ELEC)=-16866.957 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=45.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.784 E(kin)=41.724 temperature=2.957 | | Etotal =150.381 grad(E)=0.327 E(BOND)=39.759 E(ANGL)=40.160 | | E(DIHE)=12.642 E(IMPR)=16.756 E(VDW )=45.311 E(ELEC)=109.789 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5301.349 E(kin)=5294.678 temperature=375.294 | | Etotal =-10596.027 grad(E)=29.963 E(BOND)=1783.981 E(ANGL)=1460.747 | | E(DIHE)=2292.540 E(IMPR)=262.588 E(VDW )=641.441 E(ELEC)=-17097.004 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=52.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5258.163 E(kin)=5298.161 temperature=375.541 | | Etotal =-10556.324 grad(E)=29.954 E(BOND)=1814.198 E(ANGL)=1477.472 | | E(DIHE)=2279.347 E(IMPR)=274.638 E(VDW )=624.419 E(ELEC)=-17081.260 | | E(HARM)=0.000 E(CDIH)=9.439 E(NCS )=0.000 E(NOE )=45.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.122 E(kin)=32.105 temperature=2.276 | | Etotal =38.765 grad(E)=0.225 E(BOND)=31.968 E(ANGL)=27.350 | | E(DIHE)=7.508 E(IMPR)=7.920 E(VDW )=9.908 E(ELEC)=39.975 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=5.711 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5087.854 E(kin)=5313.022 temperature=376.595 | | Etotal =-10400.876 grad(E)=30.179 E(BOND)=1825.857 E(ANGL)=1500.177 | | E(DIHE)=2287.679 E(IMPR)=288.218 E(VDW )=562.721 E(ELEC)=-16920.533 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=45.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.736 E(kin)=40.460 temperature=2.868 | | Etotal =159.346 grad(E)=0.331 E(BOND)=38.554 E(ANGL)=39.604 | | E(DIHE)=12.534 E(IMPR)=16.962 E(VDW )=53.228 E(ELEC)=134.353 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=5.803 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.08277 -0.00754 0.03549 ang. mom. [amu A/ps] : 14971.05670 -32602.50916 -59661.06645 kin. ener. [Kcal/mol] : 2.30984 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-5574.679 E(kin)=4902.562 temperature=347.501 | | Etotal =-10477.241 grad(E)=29.866 E(BOND)=1756.214 E(ANGL)=1502.264 | | E(DIHE)=2292.540 E(IMPR)=367.624 E(VDW )=641.441 E(ELEC)=-17097.004 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=52.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5968.708 E(kin)=4950.335 temperature=350.887 | | Etotal =-10919.043 grad(E)=29.080 E(BOND)=1724.038 E(ANGL)=1402.021 | | E(DIHE)=2278.667 E(IMPR)=246.467 E(VDW )=639.486 E(ELEC)=-17275.742 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=54.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5766.548 E(kin)=4986.602 temperature=353.458 | | Etotal =-10753.149 grad(E)=29.382 E(BOND)=1743.155 E(ANGL)=1458.011 | | E(DIHE)=2282.392 E(IMPR)=285.132 E(VDW )=653.202 E(ELEC)=-17232.551 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=49.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.035 E(kin)=36.038 temperature=2.554 | | Etotal =124.677 grad(E)=0.228 E(BOND)=29.020 E(ANGL)=32.658 | | E(DIHE)=11.906 E(IMPR)=30.794 E(VDW )=18.951 E(ELEC)=51.159 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=3.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5921.189 E(kin)=4951.637 temperature=350.979 | | Etotal =-10872.826 grad(E)=29.385 E(BOND)=1729.597 E(ANGL)=1422.391 | | E(DIHE)=2310.139 E(IMPR)=258.474 E(VDW )=674.589 E(ELEC)=-17322.239 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=48.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5976.787 E(kin)=4933.308 temperature=349.680 | | Etotal =-10910.095 grad(E)=29.060 E(BOND)=1716.251 E(ANGL)=1434.376 | | E(DIHE)=2286.974 E(IMPR)=269.114 E(VDW )=688.418 E(ELEC)=-17359.866 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=47.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.580 E(kin)=46.424 temperature=3.291 | | Etotal =62.453 grad(E)=0.228 E(BOND)=29.375 E(ANGL)=25.774 | | E(DIHE)=10.191 E(IMPR)=15.278 E(VDW )=31.478 E(ELEC)=30.349 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=5.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5871.667 E(kin)=4959.955 temperature=351.569 | | Etotal =-10831.622 grad(E)=29.221 E(BOND)=1729.703 E(ANGL)=1446.194 | | E(DIHE)=2284.683 E(IMPR)=277.123 E(VDW )=670.810 E(ELEC)=-17296.209 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=48.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.607 E(kin)=49.366 temperature=3.499 | | Etotal =126.017 grad(E)=0.279 E(BOND)=32.148 E(ANGL)=31.703 | | E(DIHE)=11.316 E(IMPR)=25.593 E(VDW )=31.386 E(ELEC)=76.298 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=4.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6118.315 E(kin)=5024.125 temperature=356.117 | | Etotal =-11142.440 grad(E)=28.455 E(BOND)=1653.958 E(ANGL)=1384.957 | | E(DIHE)=2277.550 E(IMPR)=248.288 E(VDW )=557.399 E(ELEC)=-17310.905 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=41.043 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6038.040 E(kin)=4962.401 temperature=351.742 | | Etotal =-11000.440 grad(E)=28.917 E(BOND)=1706.696 E(ANGL)=1406.530 | | E(DIHE)=2287.583 E(IMPR)=249.143 E(VDW )=638.226 E(ELEC)=-17342.488 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=46.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.181 E(kin)=37.653 temperature=2.669 | | Etotal =76.992 grad(E)=0.278 E(BOND)=30.864 E(ANGL)=26.532 | | E(DIHE)=12.573 E(IMPR)=9.336 E(VDW )=33.406 E(ELEC)=51.153 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=6.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5927.125 E(kin)=4960.770 temperature=351.627 | | Etotal =-10887.895 grad(E)=29.120 E(BOND)=1722.034 E(ANGL)=1432.973 | | E(DIHE)=2285.650 E(IMPR)=267.796 E(VDW )=659.949 E(ELEC)=-17311.635 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=47.729 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.503 E(kin)=45.811 temperature=3.247 | | Etotal =137.463 grad(E)=0.313 E(BOND)=33.528 E(ANGL)=35.416 | | E(DIHE)=11.829 E(IMPR)=25.292 E(VDW )=35.562 E(ELEC)=72.313 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=5.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6117.670 E(kin)=4969.228 temperature=352.226 | | Etotal =-11086.898 grad(E)=28.442 E(BOND)=1654.373 E(ANGL)=1418.483 | | E(DIHE)=2291.030 E(IMPR)=272.641 E(VDW )=662.321 E(ELEC)=-17434.191 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=41.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6161.008 E(kin)=4936.725 temperature=349.922 | | Etotal =-11097.734 grad(E)=28.694 E(BOND)=1695.022 E(ANGL)=1391.553 | | E(DIHE)=2295.366 E(IMPR)=248.903 E(VDW )=672.328 E(ELEC)=-17455.304 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=46.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.716 E(kin)=34.127 temperature=2.419 | | Etotal =45.218 grad(E)=0.238 E(BOND)=28.959 E(ANGL)=33.156 | | E(DIHE)=7.192 E(IMPR)=9.858 E(VDW )=79.458 E(ELEC)=76.751 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5985.596 E(kin)=4954.759 temperature=351.201 | | Etotal =-10940.355 grad(E)=29.013 E(BOND)=1715.281 E(ANGL)=1422.618 | | E(DIHE)=2288.079 E(IMPR)=263.073 E(VDW )=663.044 E(ELEC)=-17347.552 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=47.356 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.768 E(kin)=44.424 temperature=3.149 | | Etotal =151.457 grad(E)=0.349 E(BOND)=34.490 E(ANGL)=39.208 | | E(DIHE)=11.644 E(IMPR)=23.896 E(VDW )=50.553 E(ELEC)=96.253 | | E(HARM)=0.000 E(CDIH)=2.220 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.06846 0.00629 -0.02838 ang. mom. [amu A/ps] : -96450.11262 -32842.94478-234878.77135 kin. ener. [Kcal/mol] : 1.56413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-6443.217 E(kin)=4518.401 temperature=320.271 | | Etotal =-10961.618 grad(E)=28.456 E(BOND)=1626.098 E(ANGL)=1462.981 | | E(DIHE)=2291.030 E(IMPR)=381.697 E(VDW )=662.321 E(ELEC)=-17434.191 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=41.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6819.732 E(kin)=4611.431 temperature=326.865 | | Etotal =-11431.163 grad(E)=27.996 E(BOND)=1591.797 E(ANGL)=1352.004 | | E(DIHE)=2297.804 E(IMPR)=235.613 E(VDW )=601.632 E(ELEC)=-17565.220 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=48.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6633.137 E(kin)=4633.484 temperature=328.428 | | Etotal =-11266.622 grad(E)=28.192 E(BOND)=1642.657 E(ANGL)=1366.545 | | E(DIHE)=2300.401 E(IMPR)=265.062 E(VDW )=659.639 E(ELEC)=-17555.292 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=46.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.616 E(kin)=37.789 temperature=2.679 | | Etotal =132.562 grad(E)=0.272 E(BOND)=36.347 E(ANGL)=39.734 | | E(DIHE)=6.166 E(IMPR)=32.100 E(VDW )=30.017 E(ELEC)=55.745 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=4.068 | | 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 586543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6962.956 E(kin)=4598.456 temperature=325.945 | | Etotal =-11561.412 grad(E)=27.780 E(BOND)=1600.704 E(ANGL)=1347.942 | | E(DIHE)=2302.753 E(IMPR)=263.204 E(VDW )=732.177 E(ELEC)=-17859.321 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=46.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6883.368 E(kin)=4602.611 temperature=326.240 | | Etotal =-11485.980 grad(E)=27.815 E(BOND)=1612.118 E(ANGL)=1342.440 | | E(DIHE)=2292.149 E(IMPR)=245.528 E(VDW )=682.681 E(ELEC)=-17718.633 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=49.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.288 E(kin)=21.751 temperature=1.542 | | Etotal =53.435 grad(E)=0.192 E(BOND)=26.786 E(ANGL)=21.768 | | E(DIHE)=5.471 E(IMPR)=12.851 E(VDW )=41.718 E(ELEC)=82.452 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=3.001 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6758.253 E(kin)=4618.048 temperature=327.334 | | Etotal =-11376.301 grad(E)=28.003 E(BOND)=1627.387 E(ANGL)=1354.493 | | E(DIHE)=2296.275 E(IMPR)=255.295 E(VDW )=671.160 E(ELEC)=-17636.962 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=47.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.602 E(kin)=34.479 temperature=2.444 | | Etotal =149.142 grad(E)=0.302 E(BOND)=35.390 E(ANGL)=34.228 | | E(DIHE)=7.141 E(IMPR)=26.328 E(VDW )=38.124 E(ELEC)=107.810 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6987.513 E(kin)=4622.383 temperature=327.641 | | Etotal =-11609.896 grad(E)=27.633 E(BOND)=1602.630 E(ANGL)=1322.152 | | E(DIHE)=2277.363 E(IMPR)=257.112 E(VDW )=769.982 E(ELEC)=-17907.011 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=55.958 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6980.087 E(kin)=4588.593 temperature=325.246 | | Etotal =-11568.680 grad(E)=27.686 E(BOND)=1614.870 E(ANGL)=1341.299 | | E(DIHE)=2285.110 E(IMPR)=252.629 E(VDW )=784.246 E(ELEC)=-17903.248 | | E(HARM)=0.000 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=47.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.365 E(kin)=34.670 temperature=2.457 | | Etotal =43.523 grad(E)=0.158 E(BOND)=31.376 E(ANGL)=19.267 | | E(DIHE)=7.348 E(IMPR)=9.944 E(VDW )=29.752 E(ELEC)=27.377 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6832.197 E(kin)=4608.230 temperature=326.638 | | Etotal =-11440.427 grad(E)=27.898 E(BOND)=1623.215 E(ANGL)=1350.095 | | E(DIHE)=2292.553 E(IMPR)=254.407 E(VDW )=708.855 E(ELEC)=-17725.724 | | E(HARM)=0.000 E(CDIH)=8.512 E(NCS )=0.000 E(NOE )=47.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.064 E(kin)=37.229 temperature=2.639 | | Etotal =153.899 grad(E)=0.303 E(BOND)=34.611 E(ANGL)=30.716 | | E(DIHE)=8.927 E(IMPR)=22.286 E(VDW )=64.077 E(ELEC)=154.129 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=4.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7110.346 E(kin)=4612.269 temperature=326.924 | | Etotal =-11722.615 grad(E)=27.579 E(BOND)=1586.797 E(ANGL)=1285.392 | | E(DIHE)=2291.657 E(IMPR)=248.629 E(VDW )=828.741 E(ELEC)=-18038.600 | | E(HARM)=0.000 E(CDIH)=15.043 E(NCS )=0.000 E(NOE )=59.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7043.022 E(kin)=4600.082 temperature=326.060 | | Etotal =-11643.104 grad(E)=27.654 E(BOND)=1616.024 E(ANGL)=1317.889 | | E(DIHE)=2284.848 E(IMPR)=258.775 E(VDW )=828.696 E(ELEC)=-18012.137 | | E(HARM)=0.000 E(CDIH)=8.272 E(NCS )=0.000 E(NOE )=54.530 | | 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)=32.070 E(kin)=20.963 temperature=1.486 | | Etotal =41.556 grad(E)=0.137 E(BOND)=25.357 E(ANGL)=21.459 | | E(DIHE)=6.833 E(IMPR)=10.324 E(VDW )=26.795 E(ELEC)=50.586 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=4.163 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6884.904 E(kin)=4606.193 temperature=326.494 | | Etotal =-11491.096 grad(E)=27.837 E(BOND)=1621.417 E(ANGL)=1342.043 | | E(DIHE)=2290.627 E(IMPR)=255.499 E(VDW )=738.815 E(ELEC)=-17797.328 | | E(HARM)=0.000 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=49.378 | | E(COUP)=0.000 E(CARB)=0.000 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)=172.555 E(kin)=34.086 temperature=2.416 | | Etotal =160.927 grad(E)=0.291 E(BOND)=32.694 E(ANGL)=31.894 | | E(DIHE)=9.087 E(IMPR)=20.068 E(VDW )=77.148 E(ELEC)=183.950 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.01395 -0.00048 0.00701 ang. mom. [amu A/ps] : -94728.79641 15102.35666 -20853.72526 kin. ener. [Kcal/mol] : 0.06898 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-7317.707 E(kin)=4290.475 temperature=304.115 | | Etotal =-11608.182 grad(E)=27.660 E(BOND)=1561.779 E(ANGL)=1327.715 | | E(DIHE)=2291.657 E(IMPR)=345.757 E(VDW )=828.741 E(ELEC)=-18038.600 | | E(HARM)=0.000 E(CDIH)=15.043 E(NCS )=0.000 E(NOE )=59.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7784.241 E(kin)=4217.858 temperature=298.968 | | Etotal =-12002.098 grad(E)=26.808 E(BOND)=1511.561 E(ANGL)=1264.104 | | E(DIHE)=2282.277 E(IMPR)=240.174 E(VDW )=795.938 E(ELEC)=-18151.835 | | E(HARM)=0.000 E(CDIH)=10.083 E(NCS )=0.000 E(NOE )=45.600 | | 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)=-7605.964 E(kin)=4288.136 temperature=303.949 | | Etotal =-11894.100 grad(E)=27.054 E(BOND)=1567.335 E(ANGL)=1264.270 | | E(DIHE)=2280.477 E(IMPR)=252.661 E(VDW )=800.066 E(ELEC)=-18120.808 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=51.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.326 E(kin)=30.941 temperature=2.193 | | Etotal =123.685 grad(E)=0.260 E(BOND)=33.995 E(ANGL)=35.624 | | E(DIHE)=5.635 E(IMPR)=18.871 E(VDW )=33.895 E(ELEC)=32.629 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=4.763 | | 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 593756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7764.188 E(kin)=4222.296 temperature=299.283 | | Etotal =-11986.484 grad(E)=27.184 E(BOND)=1563.650 E(ANGL)=1238.809 | | E(DIHE)=2298.937 E(IMPR)=236.785 E(VDW )=831.598 E(ELEC)=-18216.457 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=53.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7794.198 E(kin)=4231.016 temperature=299.901 | | Etotal =-12025.214 grad(E)=26.791 E(BOND)=1553.009 E(ANGL)=1241.055 | | E(DIHE)=2289.904 E(IMPR)=231.763 E(VDW )=815.328 E(ELEC)=-18211.521 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=47.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.528 E(kin)=38.377 temperature=2.720 | | Etotal =47.305 grad(E)=0.247 E(BOND)=24.646 E(ANGL)=18.648 | | E(DIHE)=9.589 E(IMPR)=9.611 E(VDW )=23.972 E(ELEC)=25.018 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=4.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7700.081 E(kin)=4259.576 temperature=301.925 | | Etotal =-11959.657 grad(E)=26.922 E(BOND)=1560.172 E(ANGL)=1252.663 | | E(DIHE)=2285.191 E(IMPR)=242.212 E(VDW )=807.697 E(ELEC)=-18166.165 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=49.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.120 E(kin)=45.064 temperature=3.194 | | Etotal =114.305 grad(E)=0.285 E(BOND)=30.543 E(ANGL)=30.710 | | E(DIHE)=9.168 E(IMPR)=18.260 E(VDW )=30.331 E(ELEC)=53.875 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7819.183 E(kin)=4217.093 temperature=298.914 | | Etotal =-12036.276 grad(E)=26.908 E(BOND)=1557.794 E(ANGL)=1224.025 | | E(DIHE)=2296.382 E(IMPR)=211.955 E(VDW )=831.576 E(ELEC)=-18223.570 | | E(HARM)=0.000 E(CDIH)=9.092 E(NCS )=0.000 E(NOE )=56.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7782.909 E(kin)=4238.379 temperature=300.422 | | Etotal =-12021.288 grad(E)=26.821 E(BOND)=1543.913 E(ANGL)=1246.266 | | E(DIHE)=2296.506 E(IMPR)=222.320 E(VDW )=811.237 E(ELEC)=-18201.253 | | E(HARM)=0.000 E(CDIH)=8.323 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)=24.006 E(kin)=24.792 temperature=1.757 | | Etotal =35.764 grad(E)=0.242 E(BOND)=18.566 E(ANGL)=23.491 | | E(DIHE)=5.144 E(IMPR)=9.584 E(VDW )=41.470 E(ELEC)=23.531 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=3.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7727.690 E(kin)=4252.510 temperature=301.424 | | Etotal =-11980.201 grad(E)=26.889 E(BOND)=1554.752 E(ANGL)=1250.530 | | E(DIHE)=2288.963 E(IMPR)=235.581 E(VDW )=808.877 E(ELEC)=-18177.861 | | E(HARM)=0.000 E(CDIH)=8.821 E(NCS )=0.000 E(NOE )=50.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.447 E(kin)=40.725 temperature=2.887 | | Etotal =99.904 grad(E)=0.276 E(BOND)=28.205 E(ANGL)=28.667 | | E(DIHE)=9.660 E(IMPR)=18.462 E(VDW )=34.487 E(ELEC)=48.920 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=4.660 | | 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 593947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7839.494 E(kin)=4188.413 temperature=296.881 | | Etotal =-12027.907 grad(E)=26.601 E(BOND)=1590.995 E(ANGL)=1227.278 | | E(DIHE)=2287.362 E(IMPR)=218.368 E(VDW )=852.277 E(ELEC)=-18265.060 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=55.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7876.535 E(kin)=4233.472 temperature=300.075 | | Etotal =-12110.006 grad(E)=26.677 E(BOND)=1543.742 E(ANGL)=1226.773 | | E(DIHE)=2282.870 E(IMPR)=223.081 E(VDW )=799.587 E(ELEC)=-18243.321 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=48.312 | | 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)=29.016 E(kin)=32.281 temperature=2.288 | | Etotal =39.620 grad(E)=0.217 E(BOND)=21.266 E(ANGL)=27.418 | | E(DIHE)=6.190 E(IMPR)=7.211 E(VDW )=31.068 E(ELEC)=29.571 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=6.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7764.901 E(kin)=4247.751 temperature=301.087 | | Etotal =-12012.652 grad(E)=26.836 E(BOND)=1552.000 E(ANGL)=1244.591 | | E(DIHE)=2287.440 E(IMPR)=232.456 E(VDW )=806.554 E(ELEC)=-18194.226 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=49.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.938 E(kin)=39.654 temperature=2.811 | | Etotal =105.059 grad(E)=0.278 E(BOND)=27.064 E(ANGL)=30.168 | | E(DIHE)=9.302 E(IMPR)=17.260 E(VDW )=33.904 E(ELEC)=53.075 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=5.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.03117 -0.00307 0.06145 ang. mom. [amu A/ps] : 19490.12093 202721.05063 13360.47277 kin. ener. [Kcal/mol] : 1.34534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-8079.434 E(kin)=3864.533 temperature=273.924 | | Etotal =-11943.967 grad(E)=26.706 E(BOND)=1563.733 E(ANGL)=1268.670 | | E(DIHE)=2287.362 E(IMPR)=288.178 E(VDW )=852.277 E(ELEC)=-18265.060 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=55.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8575.633 E(kin)=3904.305 temperature=276.743 | | Etotal =-12479.937 grad(E)=25.494 E(BOND)=1472.567 E(ANGL)=1153.290 | | E(DIHE)=2291.481 E(IMPR)=208.886 E(VDW )=797.779 E(ELEC)=-18462.331 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=51.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8378.334 E(kin)=3940.995 temperature=279.343 | | Etotal =-12319.330 grad(E)=25.868 E(BOND)=1473.044 E(ANGL)=1183.516 | | E(DIHE)=2293.725 E(IMPR)=224.001 E(VDW )=802.854 E(ELEC)=-18355.170 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=51.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.178 E(kin)=40.516 temperature=2.872 | | Etotal =137.772 grad(E)=0.310 E(BOND)=37.456 E(ANGL)=29.418 | | E(DIHE)=4.578 E(IMPR)=20.033 E(VDW )=31.354 E(ELEC)=61.273 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8606.152 E(kin)=3897.993 temperature=276.295 | | Etotal =-12504.145 grad(E)=25.588 E(BOND)=1482.376 E(ANGL)=1129.903 | | E(DIHE)=2303.782 E(IMPR)=208.740 E(VDW )=783.810 E(ELEC)=-18471.564 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=53.517 | | 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)=-8590.403 E(kin)=3883.750 temperature=275.286 | | Etotal =-12474.153 grad(E)=25.528 E(BOND)=1455.664 E(ANGL)=1151.288 | | E(DIHE)=2306.971 E(IMPR)=214.440 E(VDW )=794.241 E(ELEC)=-18451.415 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=48.434 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.170 E(kin)=24.274 temperature=1.721 | | Etotal =25.260 grad(E)=0.142 E(BOND)=33.342 E(ANGL)=23.819 | | E(DIHE)=6.204 E(IMPR)=8.112 E(VDW )=9.471 E(ELEC)=26.860 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=4.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8484.369 E(kin)=3912.373 temperature=277.315 | | Etotal =-12396.741 grad(E)=25.698 E(BOND)=1464.354 E(ANGL)=1167.402 | | E(DIHE)=2300.348 E(IMPR)=219.220 E(VDW )=798.547 E(ELEC)=-18403.292 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=49.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.777 E(kin)=43.984 temperature=3.118 | | Etotal =125.707 grad(E)=0.295 E(BOND)=36.508 E(ANGL)=31.242 | | E(DIHE)=8.578 E(IMPR)=16.013 E(VDW )=23.557 E(ELEC)=67.481 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8670.373 E(kin)=3899.525 temperature=276.404 | | Etotal =-12569.898 grad(E)=25.158 E(BOND)=1436.797 E(ANGL)=1103.301 | | E(DIHE)=2301.944 E(IMPR)=241.144 E(VDW )=915.341 E(ELEC)=-18613.266 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=40.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8648.497 E(kin)=3886.450 temperature=275.477 | | Etotal =-12534.947 grad(E)=25.445 E(BOND)=1450.166 E(ANGL)=1130.531 | | E(DIHE)=2290.862 E(IMPR)=227.907 E(VDW )=863.723 E(ELEC)=-18550.803 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=45.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.826 E(kin)=19.873 temperature=1.409 | | Etotal =20.017 grad(E)=0.127 E(BOND)=30.012 E(ANGL)=18.168 | | E(DIHE)=5.225 E(IMPR)=7.850 E(VDW )=40.011 E(ELEC)=36.382 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=3.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8539.078 E(kin)=3903.732 temperature=276.702 | | Etotal =-12442.810 grad(E)=25.614 E(BOND)=1459.625 E(ANGL)=1155.112 | | E(DIHE)=2297.186 E(IMPR)=222.116 E(VDW )=820.273 E(ELEC)=-18452.462 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=48.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.699 E(kin)=39.632 temperature=2.809 | | Etotal =122.119 grad(E)=0.279 E(BOND)=35.122 E(ANGL)=32.601 | | E(DIHE)=8.840 E(IMPR)=14.431 E(VDW )=42.983 E(ELEC)=91.172 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=5.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8694.521 E(kin)=3881.261 temperature=275.109 | | Etotal =-12575.782 grad(E)=25.537 E(BOND)=1493.617 E(ANGL)=1157.521 | | E(DIHE)=2292.922 E(IMPR)=219.567 E(VDW )=838.953 E(ELEC)=-18638.218 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=55.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8667.519 E(kin)=3883.564 temperature=275.273 | | Etotal =-12551.084 grad(E)=25.441 E(BOND)=1451.985 E(ANGL)=1124.167 | | E(DIHE)=2297.898 E(IMPR)=218.996 E(VDW )=873.511 E(ELEC)=-18573.990 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=49.578 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.857 E(kin)=22.481 temperature=1.594 | | Etotal =29.428 grad(E)=0.214 E(BOND)=41.146 E(ANGL)=28.096 | | E(DIHE)=5.544 E(IMPR)=7.530 E(VDW )=18.565 E(ELEC)=34.711 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=5.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8571.188 E(kin)=3898.690 temperature=276.345 | | Etotal =-12469.878 grad(E)=25.571 E(BOND)=1457.715 E(ANGL)=1147.375 | | E(DIHE)=2297.364 E(IMPR)=221.336 E(VDW )=833.582 E(ELEC)=-18482.844 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=48.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.733 E(kin)=37.157 temperature=2.634 | | Etotal =116.616 grad(E)=0.274 E(BOND)=36.869 E(ANGL)=34.264 | | E(DIHE)=8.148 E(IMPR)=13.122 E(VDW )=44.758 E(ELEC)=96.461 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=5.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.04591 -0.00762 0.00797 ang. mom. [amu A/ps] : 56128.35104 -87372.49260-149907.81133 kin. ener. [Kcal/mol] : 0.63046 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-8967.083 E(kin)=3531.027 temperature=250.284 | | Etotal =-12498.111 grad(E)=25.749 E(BOND)=1470.202 E(ANGL)=1197.711 | | E(DIHE)=2292.922 E(IMPR)=280.464 E(VDW )=838.953 E(ELEC)=-18638.218 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=55.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9335.922 E(kin)=3588.500 temperature=254.358 | | Etotal =-12924.422 grad(E)=24.646 E(BOND)=1392.542 E(ANGL)=1060.386 | | E(DIHE)=2277.707 E(IMPR)=209.575 E(VDW )=866.271 E(ELEC)=-18781.461 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=46.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9209.346 E(kin)=3573.081 temperature=253.265 | | Etotal =-12782.427 grad(E)=25.141 E(BOND)=1398.109 E(ANGL)=1100.888 | | E(DIHE)=2283.368 E(IMPR)=222.904 E(VDW )=846.605 E(ELEC)=-18688.463 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=47.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.836 E(kin)=33.995 temperature=2.410 | | Etotal =95.526 grad(E)=0.278 E(BOND)=34.653 E(ANGL)=33.723 | | E(DIHE)=6.226 E(IMPR)=14.642 E(VDW )=19.801 E(ELEC)=50.932 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=4.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9469.420 E(kin)=3542.287 temperature=251.082 | | Etotal =-13011.706 grad(E)=24.704 E(BOND)=1410.349 E(ANGL)=1057.347 | | E(DIHE)=2286.395 E(IMPR)=195.123 E(VDW )=879.776 E(ELEC)=-18901.418 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=52.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9406.030 E(kin)=3542.457 temperature=251.094 | | Etotal =-12948.486 grad(E)=24.824 E(BOND)=1375.841 E(ANGL)=1064.254 | | E(DIHE)=2280.840 E(IMPR)=214.341 E(VDW )=886.966 E(ELEC)=-18827.677 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=50.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.703 E(kin)=22.154 temperature=1.570 | | Etotal =34.057 grad(E)=0.151 E(BOND)=32.952 E(ANGL)=13.799 | | E(DIHE)=7.765 E(IMPR)=10.464 E(VDW )=20.813 E(ELEC)=51.687 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=1.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9307.688 E(kin)=3557.769 temperature=252.180 | | Etotal =-12865.457 grad(E)=24.982 E(BOND)=1386.975 E(ANGL)=1082.571 | | E(DIHE)=2282.104 E(IMPR)=218.623 E(VDW )=866.786 E(ELEC)=-18758.070 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=49.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.923 E(kin)=32.522 temperature=2.305 | | Etotal =109.711 grad(E)=0.274 E(BOND)=35.599 E(ANGL)=31.612 | | E(DIHE)=7.150 E(IMPR)=13.427 E(VDW )=28.634 E(ELEC)=86.475 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=3.557 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9545.507 E(kin)=3562.090 temperature=252.486 | | Etotal =-13107.597 grad(E)=24.655 E(BOND)=1368.894 E(ANGL)=1059.971 | | E(DIHE)=2281.599 E(IMPR)=224.027 E(VDW )=976.408 E(ELEC)=-19070.435 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=47.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9513.133 E(kin)=3537.553 temperature=250.747 | | Etotal =-13050.685 grad(E)=24.616 E(BOND)=1369.761 E(ANGL)=1043.079 | | E(DIHE)=2285.158 E(IMPR)=208.664 E(VDW )=922.896 E(ELEC)=-18935.400 | | E(HARM)=0.000 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=48.719 | | 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)=25.309 E(kin)=24.346 temperature=1.726 | | Etotal =33.345 grad(E)=0.150 E(BOND)=32.568 E(ANGL)=23.557 | | E(DIHE)=5.452 E(IMPR)=9.778 E(VDW )=25.186 E(ELEC)=62.096 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=2.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9376.170 E(kin)=3551.030 temperature=251.702 | | Etotal =-12927.200 grad(E)=24.860 E(BOND)=1381.237 E(ANGL)=1069.407 | | E(DIHE)=2283.122 E(IMPR)=215.303 E(VDW )=885.489 E(ELEC)=-18817.180 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=48.927 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.383 E(kin)=31.520 temperature=2.234 | | Etotal =126.567 grad(E)=0.296 E(BOND)=35.556 E(ANGL)=34.609 | | E(DIHE)=6.787 E(IMPR)=13.194 E(VDW )=38.179 E(ELEC)=115.146 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9600.623 E(kin)=3510.614 temperature=248.837 | | Etotal =-13111.237 grad(E)=24.558 E(BOND)=1369.653 E(ANGL)=1091.928 | | E(DIHE)=2292.772 E(IMPR)=216.764 E(VDW )=1007.916 E(ELEC)=-19143.882 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=47.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9587.531 E(kin)=3532.169 temperature=250.365 | | Etotal =-13119.700 grad(E)=24.488 E(BOND)=1362.393 E(ANGL)=1059.947 | | E(DIHE)=2287.928 E(IMPR)=211.577 E(VDW )=988.510 E(ELEC)=-19082.814 | | E(HARM)=0.000 E(CDIH)=6.948 E(NCS )=0.000 E(NOE )=45.812 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.428 E(kin)=21.132 temperature=1.498 | | Etotal =21.420 grad(E)=0.129 E(BOND)=31.822 E(ANGL)=22.208 | | E(DIHE)=5.510 E(IMPR)=8.513 E(VDW )=15.900 E(ELEC)=32.245 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=4.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9429.010 E(kin)=3546.315 temperature=251.368 | | Etotal =-12975.325 grad(E)=24.767 E(BOND)=1376.526 E(ANGL)=1067.042 | | E(DIHE)=2284.324 E(IMPR)=214.372 E(VDW )=911.244 E(ELEC)=-18883.589 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=48.148 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.123 E(kin)=30.389 temperature=2.154 | | Etotal =138.120 grad(E)=0.310 E(BOND)=35.608 E(ANGL)=32.224 | | E(DIHE)=6.817 E(IMPR)=12.300 E(VDW )=56.093 E(ELEC)=153.082 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=3.784 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.00801 -0.01604 0.01498 ang. mom. [amu A/ps] :-104389.31821 180285.39634-141315.10656 kin. ener. [Kcal/mol] : 0.15429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-9897.954 E(kin)=3126.285 temperature=221.596 | | Etotal =-13024.239 grad(E)=25.004 E(BOND)=1351.360 E(ANGL)=1129.344 | | E(DIHE)=2292.772 E(IMPR)=284.639 E(VDW )=1007.916 E(ELEC)=-19143.882 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=47.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10307.359 E(kin)=3223.091 temperature=228.457 | | Etotal =-13530.450 grad(E)=23.589 E(BOND)=1289.771 E(ANGL)=953.377 | | E(DIHE)=2286.671 E(IMPR)=227.783 E(VDW )=989.757 E(ELEC)=-19327.359 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=46.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10123.280 E(kin)=3226.373 temperature=228.690 | | Etotal =-13349.653 grad(E)=24.029 E(BOND)=1325.033 E(ANGL)=996.089 | | E(DIHE)=2288.354 E(IMPR)=213.801 E(VDW )=1004.421 E(ELEC)=-19227.990 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=44.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.262 E(kin)=28.207 temperature=1.999 | | Etotal =126.666 grad(E)=0.312 E(BOND)=30.888 E(ANGL)=37.252 | | E(DIHE)=5.543 E(IMPR)=13.198 E(VDW )=16.405 E(ELEC)=70.530 | | E(HARM)=0.000 E(CDIH)=1.961 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 | ------------------------------------------------------------------------------- NBONDS: found 606959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10350.286 E(kin)=3142.702 temperature=222.759 | | Etotal =-13492.988 grad(E)=23.656 E(BOND)=1327.482 E(ANGL)=939.543 | | E(DIHE)=2295.879 E(IMPR)=221.596 E(VDW )=916.357 E(ELEC)=-19251.391 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=51.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10335.445 E(kin)=3177.184 temperature=225.203 | | Etotal =-13512.629 grad(E)=23.639 E(BOND)=1298.120 E(ANGL)=943.393 | | E(DIHE)=2292.712 E(IMPR)=206.636 E(VDW )=975.571 E(ELEC)=-19283.203 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=48.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.016 E(kin)=16.940 temperature=1.201 | | Etotal =20.129 grad(E)=0.156 E(BOND)=23.432 E(ANGL)=20.800 | | E(DIHE)=5.311 E(IMPR)=8.437 E(VDW )=36.393 E(ELEC)=31.211 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=3.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10229.363 E(kin)=3201.779 temperature=226.947 | | Etotal =-13431.141 grad(E)=23.834 E(BOND)=1311.577 E(ANGL)=969.741 | | E(DIHE)=2290.533 E(IMPR)=210.219 E(VDW )=989.996 E(ELEC)=-19255.597 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=46.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.188 E(kin)=33.855 temperature=2.400 | | Etotal =121.922 grad(E)=0.314 E(BOND)=30.539 E(ANGL)=40.055 | | E(DIHE)=5.849 E(IMPR)=11.641 E(VDW )=31.700 E(ELEC)=61.126 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=3.438 | | 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 607655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10359.060 E(kin)=3201.355 temperature=226.917 | | Etotal =-13560.415 grad(E)=23.244 E(BOND)=1283.188 E(ANGL)=909.530 | | E(DIHE)=2274.009 E(IMPR)=189.927 E(VDW )=948.818 E(ELEC)=-19220.158 | | E(HARM)=0.000 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=46.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10363.681 E(kin)=3176.555 temperature=225.159 | | Etotal =-13540.236 grad(E)=23.604 E(BOND)=1298.591 E(ANGL)=938.470 | | E(DIHE)=2283.770 E(IMPR)=204.136 E(VDW )=952.875 E(ELEC)=-19272.600 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=48.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.140 E(kin)=24.657 temperature=1.748 | | Etotal =28.530 grad(E)=0.271 E(BOND)=25.570 E(ANGL)=20.149 | | E(DIHE)=7.695 E(IMPR)=8.594 E(VDW )=16.506 E(ELEC)=32.353 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=4.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10274.135 E(kin)=3193.371 temperature=226.351 | | Etotal =-13467.506 grad(E)=23.757 E(BOND)=1307.248 E(ANGL)=959.317 | | E(DIHE)=2288.279 E(IMPR)=208.191 E(VDW )=977.622 E(ELEC)=-19261.265 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=46.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.610 E(kin)=33.289 temperature=2.360 | | Etotal =113.252 grad(E)=0.319 E(BOND)=29.617 E(ANGL)=37.712 | | E(DIHE)=7.261 E(IMPR)=11.099 E(VDW )=32.664 E(ELEC)=53.890 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=4.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10453.923 E(kin)=3138.506 temperature=222.462 | | Etotal =-13592.429 grad(E)=23.555 E(BOND)=1322.016 E(ANGL)=971.268 | | E(DIHE)=2278.939 E(IMPR)=201.089 E(VDW )=1049.891 E(ELEC)=-19466.988 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=46.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10397.939 E(kin)=3184.852 temperature=225.747 | | Etotal =-13582.792 grad(E)=23.559 E(BOND)=1295.065 E(ANGL)=962.558 | | E(DIHE)=2277.934 E(IMPR)=195.677 E(VDW )=985.907 E(ELEC)=-19355.204 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=48.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.290 E(kin)=21.702 temperature=1.538 | | Etotal =39.584 grad(E)=0.207 E(BOND)=24.312 E(ANGL)=16.627 | | E(DIHE)=4.083 E(IMPR)=8.081 E(VDW )=35.442 E(ELEC)=75.860 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10305.086 E(kin)=3191.241 temperature=226.200 | | Etotal =-13496.327 grad(E)=23.708 E(BOND)=1304.202 E(ANGL)=960.127 | | E(DIHE)=2285.692 E(IMPR)=205.063 E(VDW )=979.694 E(ELEC)=-19284.750 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=47.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.764 E(kin)=31.024 temperature=2.199 | | Etotal =111.818 grad(E)=0.308 E(BOND)=28.870 E(ANGL)=33.731 | | E(DIHE)=7.986 E(IMPR)=11.751 E(VDW )=33.573 E(ELEC)=72.604 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=4.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.00588 -0.03497 0.01266 ang. mom. [amu A/ps] : -14253.16725 97581.60280-141129.10568 kin. ener. [Kcal/mol] : 0.40098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-10717.126 E(kin)=2845.868 temperature=201.719 | | Etotal =-13562.993 grad(E)=23.653 E(BOND)=1302.085 E(ANGL)=1005.578 | | E(DIHE)=2278.939 E(IMPR)=216.145 E(VDW )=1049.891 E(ELEC)=-19466.988 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=46.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11130.437 E(kin)=2866.527 temperature=203.184 | | Etotal =-13996.964 grad(E)=21.961 E(BOND)=1215.987 E(ANGL)=830.533 | | E(DIHE)=2287.264 E(IMPR)=191.632 E(VDW )=1034.442 E(ELEC)=-19609.381 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=47.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10997.044 E(kin)=2871.626 temperature=203.545 | | Etotal =-13868.670 grad(E)=22.581 E(BOND)=1239.900 E(ANGL)=902.473 | | E(DIHE)=2282.426 E(IMPR)=196.868 E(VDW )=1008.676 E(ELEC)=-19550.234 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=44.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.851 E(kin)=40.735 temperature=2.887 | | Etotal =94.497 grad(E)=0.356 E(BOND)=22.757 E(ANGL)=34.983 | | E(DIHE)=4.689 E(IMPR)=6.185 E(VDW )=20.555 E(ELEC)=52.726 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=2.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11192.168 E(kin)=2799.278 temperature=198.417 | | Etotal =-13991.446 grad(E)=22.198 E(BOND)=1250.441 E(ANGL)=872.887 | | E(DIHE)=2283.362 E(IMPR)=191.950 E(VDW )=1105.508 E(ELEC)=-19753.102 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=53.205 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11152.892 E(kin)=2828.129 temperature=200.462 | | Etotal =-13981.021 grad(E)=22.291 E(BOND)=1224.238 E(ANGL)=864.229 | | E(DIHE)=2285.315 E(IMPR)=189.150 E(VDW )=1068.654 E(ELEC)=-19662.907 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=44.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.905 E(kin)=17.686 temperature=1.254 | | Etotal =27.255 grad(E)=0.168 E(BOND)=19.699 E(ANGL)=16.408 | | E(DIHE)=4.497 E(IMPR)=5.787 E(VDW )=30.242 E(ELEC)=57.681 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=3.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11074.968 E(kin)=2849.877 temperature=202.003 | | Etotal =-13924.845 grad(E)=22.436 E(BOND)=1232.069 E(ANGL)=883.351 | | E(DIHE)=2283.871 E(IMPR)=193.009 E(VDW )=1038.665 E(ELEC)=-19606.571 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=44.609 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.543 E(kin)=38.197 temperature=2.707 | | Etotal =89.398 grad(E)=0.314 E(BOND)=22.678 E(ANGL)=33.349 | | E(DIHE)=4.816 E(IMPR)=7.125 E(VDW )=39.596 E(ELEC)=78.914 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11225.028 E(kin)=2833.591 temperature=200.849 | | Etotal =-14058.619 grad(E)=22.105 E(BOND)=1193.113 E(ANGL)=872.044 | | E(DIHE)=2283.310 E(IMPR)=191.356 E(VDW )=1125.329 E(ELEC)=-19774.946 | | E(HARM)=0.000 E(CDIH)=6.774 E(NCS )=0.000 E(NOE )=44.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11209.494 E(kin)=2826.542 temperature=200.349 | | Etotal =-14036.036 grad(E)=22.173 E(BOND)=1221.752 E(ANGL)=857.220 | | E(DIHE)=2283.914 E(IMPR)=188.953 E(VDW )=1109.656 E(ELEC)=-19754.599 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=51.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.535 E(kin)=19.264 temperature=1.365 | | Etotal =23.147 grad(E)=0.192 E(BOND)=16.855 E(ANGL)=15.871 | | E(DIHE)=5.714 E(IMPR)=4.960 E(VDW )=17.009 E(ELEC)=22.536 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=5.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11119.810 E(kin)=2842.099 temperature=201.452 | | Etotal =-13961.909 grad(E)=22.348 E(BOND)=1228.630 E(ANGL)=874.641 | | E(DIHE)=2283.885 E(IMPR)=191.657 E(VDW )=1062.329 E(ELEC)=-19655.913 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=46.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.382 E(kin)=34.891 temperature=2.473 | | Etotal =90.851 grad(E)=0.306 E(BOND)=21.476 E(ANGL)=31.259 | | E(DIHE)=5.133 E(IMPR)=6.760 E(VDW )=47.557 E(ELEC)=95.866 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11247.553 E(kin)=2832.813 temperature=200.794 | | Etotal =-14080.366 grad(E)=22.071 E(BOND)=1227.048 E(ANGL)=894.279 | | E(DIHE)=2296.047 E(IMPR)=167.236 E(VDW )=1072.813 E(ELEC)=-19779.628 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=34.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11220.460 E(kin)=2824.751 temperature=200.222 | | Etotal =-14045.211 grad(E)=22.156 E(BOND)=1217.030 E(ANGL)=864.442 | | E(DIHE)=2288.196 E(IMPR)=180.713 E(VDW )=1098.643 E(ELEC)=-19742.790 | | E(HARM)=0.000 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=41.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.086 E(kin)=21.526 temperature=1.526 | | Etotal =24.643 grad(E)=0.158 E(BOND)=20.389 E(ANGL)=14.832 | | E(DIHE)=4.850 E(IMPR)=6.743 E(VDW )=18.188 E(ELEC)=20.349 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=3.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11144.972 E(kin)=2837.762 temperature=201.145 | | Etotal =-13982.734 grad(E)=22.300 E(BOND)=1225.730 E(ANGL)=872.091 | | E(DIHE)=2284.963 E(IMPR)=188.921 E(VDW )=1071.407 E(ELEC)=-19677.632 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=45.585 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.155 E(kin)=32.944 temperature=2.335 | | Etotal =87.427 grad(E)=0.288 E(BOND)=21.796 E(ANGL)=28.414 | | E(DIHE)=5.396 E(IMPR)=8.252 E(VDW )=45.013 E(ELEC)=91.714 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=5.345 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.00044 0.02414 0.01480 ang. mom. [amu A/ps] :-169343.56656 36053.38981 -2833.11791 kin. ener. [Kcal/mol] : 0.22676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-11622.880 E(kin)=2439.909 temperature=172.944 | | Etotal =-14062.789 grad(E)=22.121 E(BOND)=1207.689 E(ANGL)=925.739 | | E(DIHE)=2296.047 E(IMPR)=172.712 E(VDW )=1072.813 E(ELEC)=-19779.628 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=34.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11933.669 E(kin)=2511.092 temperature=177.990 | | Etotal =-14444.761 grad(E)=21.141 E(BOND)=1119.144 E(ANGL)=780.108 | | E(DIHE)=2293.401 E(IMPR)=195.273 E(VDW )=1072.721 E(ELEC)=-19953.499 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=43.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11796.177 E(kin)=2508.630 temperature=177.815 | | Etotal =-14304.807 grad(E)=21.341 E(BOND)=1161.689 E(ANGL)=821.502 | | E(DIHE)=2287.831 E(IMPR)=175.702 E(VDW )=1056.742 E(ELEC)=-19857.782 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=43.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.259 E(kin)=23.059 temperature=1.634 | | Etotal =93.575 grad(E)=0.343 E(BOND)=19.198 E(ANGL)=28.487 | | E(DIHE)=6.352 E(IMPR)=6.804 E(VDW )=17.093 E(ELEC)=73.318 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=2.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12050.588 E(kin)=2490.295 temperature=176.516 | | Etotal =-14540.883 grad(E)=20.622 E(BOND)=1151.066 E(ANGL)=780.293 | | E(DIHE)=2291.295 E(IMPR)=181.618 E(VDW )=1181.559 E(ELEC)=-20174.020 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=43.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11997.916 E(kin)=2481.794 temperature=175.913 | | Etotal =-14479.710 grad(E)=20.958 E(BOND)=1150.179 E(ANGL)=780.982 | | E(DIHE)=2287.524 E(IMPR)=171.500 E(VDW )=1122.098 E(ELEC)=-20043.781 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=45.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.212 E(kin)=16.598 temperature=1.177 | | Etotal =31.894 grad(E)=0.219 E(BOND)=15.321 E(ANGL)=15.245 | | E(DIHE)=5.680 E(IMPR)=8.340 E(VDW )=36.924 E(ELEC)=73.693 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=3.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11897.047 E(kin)=2495.212 temperature=176.864 | | Etotal =-14392.259 grad(E)=21.149 E(BOND)=1155.934 E(ANGL)=801.242 | | E(DIHE)=2287.677 E(IMPR)=173.601 E(VDW )=1089.420 E(ELEC)=-19950.781 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=44.929 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.097 E(kin)=24.159 temperature=1.712 | | Etotal =111.957 grad(E)=0.346 E(BOND)=18.297 E(ANGL)=30.536 | | E(DIHE)=6.028 E(IMPR)=7.895 E(VDW )=43.539 E(ELEC)=118.541 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=3.178 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12098.737 E(kin)=2486.233 temperature=176.228 | | Etotal =-14584.970 grad(E)=20.527 E(BOND)=1137.292 E(ANGL)=757.012 | | E(DIHE)=2287.763 E(IMPR)=170.801 E(VDW )=1220.659 E(ELEC)=-20208.672 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=42.513 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12080.639 E(kin)=2474.919 temperature=175.426 | | Etotal =-14555.558 grad(E)=20.776 E(BOND)=1139.986 E(ANGL)=777.383 | | E(DIHE)=2286.522 E(IMPR)=172.128 E(VDW )=1217.606 E(ELEC)=-20200.459 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=46.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.629 E(kin)=14.028 temperature=0.994 | | Etotal =16.329 grad(E)=0.161 E(BOND)=12.469 E(ANGL)=18.019 | | E(DIHE)=2.628 E(IMPR)=6.815 E(VDW )=12.120 E(ELEC)=12.737 | | E(HARM)=0.000 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=2.011 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11958.244 E(kin)=2488.447 temperature=176.385 | | Etotal =-14446.692 grad(E)=21.025 E(BOND)=1150.618 E(ANGL)=793.289 | | E(DIHE)=2287.292 E(IMPR)=173.110 E(VDW )=1132.149 E(ELEC)=-20034.007 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=45.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.454 E(kin)=23.371 temperature=1.657 | | Etotal =119.880 grad(E)=0.345 E(BOND)=18.208 E(ANGL)=29.264 | | E(DIHE)=5.179 E(IMPR)=7.584 E(VDW )=70.457 E(ELEC)=152.562 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=2.915 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12066.913 E(kin)=2496.092 temperature=176.927 | | Etotal =-14563.005 grad(E)=20.602 E(BOND)=1119.242 E(ANGL)=810.973 | | E(DIHE)=2277.398 E(IMPR)=160.809 E(VDW )=1099.223 E(ELEC)=-20075.723 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=40.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12080.619 E(kin)=2465.254 temperature=174.741 | | Etotal =-14545.873 grad(E)=20.785 E(BOND)=1137.369 E(ANGL)=792.681 | | E(DIHE)=2282.392 E(IMPR)=172.925 E(VDW )=1172.521 E(ELEC)=-20152.273 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=42.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.443 E(kin)=14.244 temperature=1.010 | | Etotal =18.922 grad(E)=0.153 E(BOND)=12.219 E(ANGL)=18.590 | | E(DIHE)=5.232 E(IMPR)=7.016 E(VDW )=38.594 E(ELEC)=41.282 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=2.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11988.838 E(kin)=2482.649 temperature=175.974 | | Etotal =-14471.487 grad(E)=20.965 E(BOND)=1147.306 E(ANGL)=793.137 | | E(DIHE)=2286.067 E(IMPR)=173.064 E(VDW )=1142.242 E(ELEC)=-20063.574 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=44.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.348 E(kin)=23.691 temperature=1.679 | | Etotal =112.749 grad(E)=0.326 E(BOND)=17.857 E(ANGL)=26.995 | | E(DIHE)=5.609 E(IMPR)=7.446 E(VDW )=66.341 E(ELEC)=143.195 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=3.133 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.00621 0.00037 0.01475 ang. mom. [amu A/ps] : -14108.75908-160831.62688 -85472.47945 kin. ener. [Kcal/mol] : 0.07247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-12455.795 E(kin)=2077.460 temperature=147.253 | | Etotal =-14533.254 grad(E)=20.753 E(BOND)=1110.523 E(ANGL)=842.551 | | E(DIHE)=2277.398 E(IMPR)=167.702 E(VDW )=1099.223 E(ELEC)=-20075.723 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=40.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12794.146 E(kin)=2133.484 temperature=151.224 | | Etotal =-14927.630 grad(E)=19.321 E(BOND)=1055.403 E(ANGL)=698.090 | | E(DIHE)=2270.311 E(IMPR)=153.330 E(VDW )=1285.996 E(ELEC)=-20448.350 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=51.091 | | 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)=-12663.405 E(kin)=2158.252 temperature=152.980 | | Etotal =-14821.656 grad(E)=19.673 E(BOND)=1069.714 E(ANGL)=734.076 | | E(DIHE)=2274.110 E(IMPR)=161.413 E(VDW )=1178.502 E(ELEC)=-20290.184 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=44.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.848 E(kin)=28.234 temperature=2.001 | | Etotal =97.573 grad(E)=0.373 E(BOND)=15.663 E(ANGL)=29.800 | | E(DIHE)=8.711 E(IMPR)=6.417 E(VDW )=73.039 E(ELEC)=131.322 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12866.915 E(kin)=2114.224 temperature=149.859 | | Etotal =-14981.139 grad(E)=19.123 E(BOND)=1060.652 E(ANGL)=691.877 | | E(DIHE)=2275.783 E(IMPR)=166.871 E(VDW )=1291.428 E(ELEC)=-20514.189 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=43.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12840.125 E(kin)=2124.370 temperature=150.578 | | Etotal =-14964.495 grad(E)=19.308 E(BOND)=1062.922 E(ANGL)=692.339 | | E(DIHE)=2272.609 E(IMPR)=158.904 E(VDW )=1310.426 E(ELEC)=-20513.258 | | E(HARM)=0.000 E(CDIH)=4.920 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)=25.850 E(kin)=14.169 temperature=1.004 | | Etotal =26.175 grad(E)=0.196 E(BOND)=14.372 E(ANGL)=12.487 | | E(DIHE)=3.734 E(IMPR)=7.284 E(VDW )=15.053 E(ELEC)=37.420 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=3.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12751.765 E(kin)=2141.311 temperature=151.779 | | Etotal =-14893.076 grad(E)=19.491 E(BOND)=1066.318 E(ANGL)=713.207 | | E(DIHE)=2273.360 E(IMPR)=160.159 E(VDW )=1244.464 E(ELEC)=-20401.721 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=45.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.986 E(kin)=28.035 temperature=1.987 | | Etotal =101.013 grad(E)=0.349 E(BOND)=15.411 E(ANGL)=30.943 | | E(DIHE)=6.744 E(IMPR)=6.978 E(VDW )=84.449 E(ELEC)=147.524 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=3.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12896.316 E(kin)=2154.902 temperature=152.743 | | Etotal =-15051.218 grad(E)=19.140 E(BOND)=1038.290 E(ANGL)=661.386 | | E(DIHE)=2282.172 E(IMPR)=152.561 E(VDW )=1253.556 E(ELEC)=-20488.364 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=42.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12885.557 E(kin)=2121.261 temperature=150.358 | | Etotal =-15006.818 grad(E)=19.203 E(BOND)=1053.281 E(ANGL)=691.255 | | E(DIHE)=2281.446 E(IMPR)=151.157 E(VDW )=1231.627 E(ELEC)=-20465.345 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=44.741 | | 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)=9.025 E(kin)=16.878 temperature=1.196 | | Etotal =17.025 grad(E)=0.139 E(BOND)=12.838 E(ANGL)=12.985 | | E(DIHE)=2.554 E(IMPR)=6.961 E(VDW )=30.326 E(ELEC)=32.728 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=3.208 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12796.362 E(kin)=2134.627 temperature=151.305 | | Etotal =-14930.990 grad(E)=19.395 E(BOND)=1061.972 E(ANGL)=705.890 | | E(DIHE)=2276.055 E(IMPR)=157.158 E(VDW )=1240.185 E(ELEC)=-20422.929 | | E(HARM)=0.000 E(CDIH)=5.239 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.631 E(kin)=26.613 temperature=1.886 | | Etotal =98.863 grad(E)=0.326 E(BOND)=15.844 E(ANGL)=28.313 | | E(DIHE)=6.857 E(IMPR)=8.162 E(VDW )=71.398 E(ELEC)=125.561 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=3.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12876.140 E(kin)=2121.275 temperature=150.359 | | Etotal =-14997.415 grad(E)=19.379 E(BOND)=1064.323 E(ANGL)=706.205 | | E(DIHE)=2280.659 E(IMPR)=148.155 E(VDW )=1235.296 E(ELEC)=-20484.603 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=44.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12898.649 E(kin)=2113.191 temperature=149.786 | | Etotal =-15011.840 grad(E)=19.174 E(BOND)=1044.520 E(ANGL)=698.408 | | E(DIHE)=2282.301 E(IMPR)=152.123 E(VDW )=1203.989 E(ELEC)=-20443.353 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=43.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.059 E(kin)=15.935 temperature=1.129 | | Etotal =25.968 grad(E)=0.125 E(BOND)=14.010 E(ANGL)=15.914 | | E(DIHE)=2.810 E(IMPR)=4.926 E(VDW )=23.085 E(ELEC)=27.812 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=1.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12821.934 E(kin)=2129.268 temperature=150.926 | | Etotal =-14951.202 grad(E)=19.340 E(BOND)=1057.609 E(ANGL)=704.019 | | E(DIHE)=2277.617 E(IMPR)=155.899 E(VDW )=1231.136 E(ELEC)=-20428.035 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=45.011 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.791 E(kin)=26.093 temperature=1.850 | | Etotal =93.406 grad(E)=0.305 E(BOND)=17.160 E(ANGL)=25.981 | | E(DIHE)=6.675 E(IMPR)=7.797 E(VDW )=64.824 E(ELEC)=109.981 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=3.071 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.00890 0.01525 -0.00823 ang. mom. [amu A/ps] : -18304.89350 -46472.34828 154716.68400 kin. ener. [Kcal/mol] : 0.10735 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-13166.461 E(kin)=1800.114 temperature=127.595 | | Etotal =-14966.575 grad(E)=19.562 E(BOND)=1064.323 E(ANGL)=732.391 | | E(DIHE)=2280.659 E(IMPR)=152.809 E(VDW )=1235.296 E(ELEC)=-20484.603 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=44.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13603.818 E(kin)=1786.000 temperature=126.594 | | Etotal =-15389.818 grad(E)=17.697 E(BOND)=981.675 E(ANGL)=607.915 | | E(DIHE)=2272.830 E(IMPR)=139.063 E(VDW )=1315.480 E(ELEC)=-20753.424 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=40.804 | | 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)=-13440.602 E(kin)=1816.281 temperature=128.741 | | Etotal =-15256.883 grad(E)=18.261 E(BOND)=989.723 E(ANGL)=648.234 | | E(DIHE)=2278.144 E(IMPR)=146.785 E(VDW )=1256.490 E(ELEC)=-20626.482 | | E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=42.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.646 E(kin)=27.711 temperature=1.964 | | Etotal =106.275 grad(E)=0.377 E(BOND)=19.949 E(ANGL)=24.003 | | E(DIHE)=6.977 E(IMPR)=4.214 E(VDW )=31.669 E(ELEC)=97.665 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=4.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13668.269 E(kin)=1762.228 temperature=124.909 | | Etotal =-15430.496 grad(E)=17.705 E(BOND)=968.085 E(ANGL)=612.144 | | E(DIHE)=2266.648 E(IMPR)=147.529 E(VDW )=1360.357 E(ELEC)=-20836.242 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=45.848 | | 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)=-13640.518 E(kin)=1770.743 temperature=125.513 | | Etotal =-15411.261 grad(E)=17.775 E(BOND)=977.153 E(ANGL)=611.601 | | E(DIHE)=2274.104 E(IMPR)=140.745 E(VDW )=1344.997 E(ELEC)=-20808.101 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=42.933 | | 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)=21.654 E(kin)=13.380 temperature=0.948 | | Etotal =24.064 grad(E)=0.185 E(BOND)=17.395 E(ANGL)=12.248 | | E(DIHE)=3.452 E(IMPR)=4.798 E(VDW )=13.619 E(ELEC)=32.712 | | E(HARM)=0.000 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=2.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13540.560 E(kin)=1793.512 temperature=127.127 | | Etotal =-15334.072 grad(E)=18.018 E(BOND)=983.438 E(ANGL)=629.918 | | E(DIHE)=2276.124 E(IMPR)=143.765 E(VDW )=1300.744 E(ELEC)=-20717.291 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=42.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.018 E(kin)=31.494 temperature=2.232 | | Etotal =109.064 grad(E)=0.384 E(BOND)=19.743 E(ANGL)=26.431 | | E(DIHE)=5.863 E(IMPR)=5.432 E(VDW )=50.523 E(ELEC)=116.407 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13714.482 E(kin)=1787.926 temperature=126.731 | | Etotal =-15502.408 grad(E)=17.306 E(BOND)=960.649 E(ANGL)=609.624 | | E(DIHE)=2258.192 E(IMPR)=139.477 E(VDW )=1302.938 E(ELEC)=-20821.541 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=42.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13692.910 E(kin)=1769.608 temperature=125.432 | | Etotal =-15462.517 grad(E)=17.607 E(BOND)=968.895 E(ANGL)=605.361 | | E(DIHE)=2267.406 E(IMPR)=145.190 E(VDW )=1313.761 E(ELEC)=-20813.186 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=44.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.004 E(kin)=10.352 temperature=0.734 | | Etotal =15.794 grad(E)=0.162 E(BOND)=16.651 E(ANGL)=9.749 | | E(DIHE)=3.392 E(IMPR)=4.902 E(VDW )=11.155 E(ELEC)=17.008 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=2.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13591.343 E(kin)=1785.544 temperature=126.562 | | Etotal =-15376.887 grad(E)=17.881 E(BOND)=978.590 E(ANGL)=621.732 | | E(DIHE)=2273.218 E(IMPR)=144.240 E(VDW )=1305.083 E(ELEC)=-20749.256 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=43.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.470 E(kin)=28.705 temperature=2.035 | | Etotal =108.071 grad(E)=0.380 E(BOND)=19.982 E(ANGL)=25.128 | | E(DIHE)=6.606 E(IMPR)=5.304 E(VDW )=42.200 E(ELEC)=105.706 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13706.363 E(kin)=1772.882 temperature=125.664 | | Etotal =-15479.245 grad(E)=17.459 E(BOND)=958.659 E(ANGL)=640.209 | | E(DIHE)=2265.468 E(IMPR)=133.539 E(VDW )=1346.906 E(ELEC)=-20871.880 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=44.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13702.983 E(kin)=1762.418 temperature=124.923 | | Etotal =-15465.401 grad(E)=17.577 E(BOND)=972.108 E(ANGL)=624.550 | | E(DIHE)=2267.773 E(IMPR)=140.475 E(VDW )=1312.849 E(ELEC)=-20831.599 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=42.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.528 E(kin)=13.825 temperature=0.980 | | Etotal =18.896 grad(E)=0.094 E(BOND)=15.456 E(ANGL)=10.452 | | E(DIHE)=6.949 E(IMPR)=4.379 E(VDW )=14.011 E(ELEC)=21.998 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=2.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13619.253 E(kin)=1779.762 temperature=126.152 | | Etotal =-15399.015 grad(E)=17.805 E(BOND)=976.970 E(ANGL)=622.437 | | E(DIHE)=2271.857 E(IMPR)=143.299 E(VDW )=1307.024 E(ELEC)=-20769.842 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=43.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.733 E(kin)=27.677 temperature=1.962 | | Etotal =101.577 grad(E)=0.358 E(BOND)=19.159 E(ANGL)=22.414 | | E(DIHE)=7.097 E(IMPR)=5.344 E(VDW )=37.363 E(ELEC)=98.856 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=3.132 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.01888 -0.00662 -0.00736 ang. mom. [amu A/ps] : 8776.23415 118870.12376 -11521.59867 kin. ener. [Kcal/mol] : 0.12845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-14042.550 E(kin)=1413.272 temperature=100.175 | | Etotal =-15455.823 grad(E)=17.587 E(BOND)=958.659 E(ANGL)=663.631 | | E(DIHE)=2265.468 E(IMPR)=133.539 E(VDW )=1346.906 E(ELEC)=-20871.880 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=44.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14428.170 E(kin)=1413.168 temperature=100.167 | | Etotal =-15841.337 grad(E)=15.824 E(BOND)=895.197 E(ANGL)=541.043 | | E(DIHE)=2268.734 E(IMPR)=130.368 E(VDW )=1397.279 E(ELEC)=-21118.491 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=39.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14267.701 E(kin)=1457.445 temperature=103.306 | | Etotal =-15725.146 grad(E)=16.280 E(BOND)=909.512 E(ANGL)=570.557 | | E(DIHE)=2268.326 E(IMPR)=128.680 E(VDW )=1334.231 E(ELEC)=-20982.557 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=41.286 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.961 E(kin)=21.484 temperature=1.523 | | Etotal =104.444 grad(E)=0.369 E(BOND)=18.731 E(ANGL)=26.221 | | E(DIHE)=2.889 E(IMPR)=4.256 E(VDW )=28.035 E(ELEC)=76.393 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=2.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14463.548 E(kin)=1397.104 temperature=99.029 | | Etotal =-15860.652 grad(E)=15.733 E(BOND)=896.484 E(ANGL)=531.694 | | E(DIHE)=2274.157 E(IMPR)=114.627 E(VDW )=1475.127 E(ELEC)=-21200.574 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=43.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14456.565 E(kin)=1414.536 temperature=100.264 | | Etotal =-15871.102 grad(E)=15.780 E(BOND)=890.101 E(ANGL)=528.313 | | E(DIHE)=2272.161 E(IMPR)=127.870 E(VDW )=1426.364 E(ELEC)=-21163.649 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=43.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.134 E(kin)=12.959 temperature=0.919 | | Etotal =19.165 grad(E)=0.138 E(BOND)=10.301 E(ANGL)=8.968 | | E(DIHE)=2.342 E(IMPR)=4.587 E(VDW )=18.022 E(ELEC)=24.212 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=2.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14362.133 E(kin)=1435.991 temperature=101.785 | | Etotal =-15798.124 grad(E)=16.030 E(BOND)=899.807 E(ANGL)=549.435 | | E(DIHE)=2270.243 E(IMPR)=128.275 E(VDW )=1380.297 E(ELEC)=-21073.103 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=42.346 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.646 E(kin)=27.839 temperature=1.973 | | Etotal =104.708 grad(E)=0.374 E(BOND)=17.963 E(ANGL)=28.812 | | E(DIHE)=3.254 E(IMPR)=4.443 E(VDW )=51.745 E(ELEC)=106.816 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=2.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14468.126 E(kin)=1427.751 temperature=101.201 | | Etotal =-15895.877 grad(E)=15.745 E(BOND)=881.850 E(ANGL)=512.052 | | E(DIHE)=2276.609 E(IMPR)=128.415 E(VDW )=1394.786 E(ELEC)=-21137.704 | | E(HARM)=0.000 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=39.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14462.562 E(kin)=1412.390 temperature=100.112 | | Etotal =-15874.952 grad(E)=15.779 E(BOND)=895.830 E(ANGL)=528.599 | | E(DIHE)=2274.735 E(IMPR)=122.234 E(VDW )=1458.103 E(ELEC)=-21200.717 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=40.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.109 E(kin)=10.572 temperature=0.749 | | Etotal =12.880 grad(E)=0.112 E(BOND)=9.567 E(ANGL)=7.858 | | E(DIHE)=3.503 E(IMPR)=4.502 E(VDW )=31.125 E(ELEC)=28.138 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14395.610 E(kin)=1428.124 temperature=101.227 | | Etotal =-15823.733 grad(E)=15.946 E(BOND)=898.481 E(ANGL)=542.490 | | E(DIHE)=2271.741 E(IMPR)=126.261 E(VDW )=1406.232 E(ELEC)=-21115.641 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=41.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.825 E(kin)=26.033 temperature=1.845 | | Etotal =93.146 grad(E)=0.334 E(BOND)=15.784 E(ANGL)=25.894 | | E(DIHE)=3.954 E(IMPR)=5.294 E(VDW )=58.764 E(ELEC)=107.188 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=2.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14473.836 E(kin)=1416.295 temperature=100.389 | | Etotal =-15890.131 grad(E)=15.597 E(BOND)=887.722 E(ANGL)=531.807 | | E(DIHE)=2277.254 E(IMPR)=129.229 E(VDW )=1381.952 E(ELEC)=-21142.107 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=38.924 | | 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)=-14475.405 E(kin)=1410.992 temperature=100.013 | | Etotal =-15886.397 grad(E)=15.730 E(BOND)=883.867 E(ANGL)=537.502 | | E(DIHE)=2276.898 E(IMPR)=123.825 E(VDW )=1386.898 E(ELEC)=-21143.565 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=42.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.569 E(kin)=6.966 temperature=0.494 | | Etotal =7.174 grad(E)=0.088 E(BOND)=9.317 E(ANGL)=7.787 | | E(DIHE)=2.187 E(IMPR)=3.872 E(VDW )=8.640 E(ELEC)=10.015 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=2.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14415.559 E(kin)=1423.841 temperature=100.924 | | Etotal =-15839.399 grad(E)=15.892 E(BOND)=894.828 E(ANGL)=541.243 | | E(DIHE)=2273.030 E(IMPR)=125.652 E(VDW )=1401.399 E(ELEC)=-21122.622 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=42.109 | | 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 200 steps ----------------------- | E(kin)+E(total)=104.471 E(kin)=23.989 temperature=1.700 | | Etotal =85.183 grad(E)=0.307 E(BOND)=15.767 E(ANGL)=22.862 | | E(DIHE)=4.232 E(IMPR)=5.088 E(VDW )=51.756 E(ELEC)=93.746 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=2.779 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.00680 -0.00391 -0.01202 ang. mom. [amu A/ps] : 6837.61530 60831.45717 20454.25965 kin. ener. [Kcal/mol] : 0.05826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-14855.624 E(kin)=1034.507 temperature=73.327 | | Etotal =-15890.131 grad(E)=15.597 E(BOND)=887.722 E(ANGL)=531.807 | | E(DIHE)=2277.254 E(IMPR)=129.229 E(VDW )=1381.952 E(ELEC)=-21142.107 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=38.924 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15193.196 E(kin)=1065.452 temperature=75.521 | | Etotal =-16258.647 grad(E)=13.869 E(BOND)=812.903 E(ANGL)=449.378 | | E(DIHE)=2271.631 E(IMPR)=113.636 E(VDW )=1435.153 E(ELEC)=-21387.460 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=40.652 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15058.324 E(kin)=1099.813 temperature=77.956 | | Etotal =-16158.136 grad(E)=14.095 E(BOND)=821.414 E(ANGL)=474.064 | | E(DIHE)=2273.133 E(IMPR)=111.867 E(VDW )=1399.075 E(ELEC)=-21284.047 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=42.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.940 E(kin)=21.252 temperature=1.506 | | Etotal =92.181 grad(E)=0.422 E(BOND)=14.291 E(ANGL)=17.846 | | E(DIHE)=3.524 E(IMPR)=3.653 E(VDW )=18.208 E(ELEC)=78.437 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=2.349 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15237.705 E(kin)=1071.811 temperature=75.971 | | Etotal =-16309.515 grad(E)=13.445 E(BOND)=824.604 E(ANGL)=441.846 | | E(DIHE)=2274.261 E(IMPR)=101.354 E(VDW )=1467.464 E(ELEC)=-21467.586 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=43.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15218.938 E(kin)=1063.303 temperature=75.368 | | Etotal =-16282.241 grad(E)=13.615 E(BOND)=809.087 E(ANGL)=448.030 | | E(DIHE)=2269.929 E(IMPR)=104.494 E(VDW )=1459.027 E(ELEC)=-21419.235 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=42.107 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.975 E(kin)=7.299 temperature=0.517 | | Etotal =13.547 grad(E)=0.137 E(BOND)=9.486 E(ANGL)=6.706 | | E(DIHE)=3.430 E(IMPR)=3.379 E(VDW )=11.328 E(ELEC)=21.259 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=1.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15138.631 E(kin)=1081.558 temperature=76.662 | | Etotal =-16220.189 grad(E)=13.855 E(BOND)=815.250 E(ANGL)=461.047 | | E(DIHE)=2271.531 E(IMPR)=108.180 E(VDW )=1429.051 E(ELEC)=-21351.641 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=42.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.148 E(kin)=24.201 temperature=1.715 | | Etotal =90.504 grad(E)=0.395 E(BOND)=13.605 E(ANGL)=18.739 | | E(DIHE)=3.829 E(IMPR)=5.096 E(VDW )=33.593 E(ELEC)=88.719 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=1.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15245.034 E(kin)=1065.076 temperature=75.494 | | Etotal =-16310.111 grad(E)=13.461 E(BOND)=814.333 E(ANGL)=444.315 | | E(DIHE)=2269.201 E(IMPR)=114.433 E(VDW )=1483.867 E(ELEC)=-21477.185 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=37.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15246.108 E(kin)=1058.854 temperature=75.053 | | Etotal =-16304.962 grad(E)=13.537 E(BOND)=806.898 E(ANGL)=446.576 | | E(DIHE)=2273.275 E(IMPR)=109.183 E(VDW )=1472.651 E(ELEC)=-21460.330 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=42.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.323 E(kin)=7.792 temperature=0.552 | | Etotal =7.468 grad(E)=0.092 E(BOND)=9.920 E(ANGL)=6.710 | | E(DIHE)=1.979 E(IMPR)=3.157 E(VDW )=7.355 E(ELEC)=12.477 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=2.943 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15174.457 E(kin)=1073.990 temperature=76.126 | | Etotal =-16248.446 grad(E)=13.749 E(BOND)=812.466 E(ANGL)=456.223 | | E(DIHE)=2272.112 E(IMPR)=108.515 E(VDW )=1443.584 E(ELEC)=-21387.871 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=42.151 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.243 E(kin)=22.918 temperature=1.624 | | Etotal =84.120 grad(E)=0.360 E(BOND)=13.103 E(ANGL)=17.194 | | E(DIHE)=3.429 E(IMPR)=4.567 E(VDW )=34.537 E(ELEC)=89.019 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=2.255 | | 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 632334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15223.179 E(kin)=1055.604 temperature=74.823 | | Etotal =-16278.783 grad(E)=13.677 E(BOND)=806.678 E(ANGL)=466.495 | | E(DIHE)=2270.098 E(IMPR)=106.729 E(VDW )=1399.086 E(ELEC)=-21375.277 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=42.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15238.162 E(kin)=1055.406 temperature=74.809 | | Etotal =-16293.567 grad(E)=13.550 E(BOND)=806.909 E(ANGL)=460.598 | | E(DIHE)=2270.863 E(IMPR)=106.762 E(VDW )=1435.924 E(ELEC)=-21418.642 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=39.816 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.843 E(kin)=6.382 temperature=0.452 | | Etotal =12.102 grad(E)=0.085 E(BOND)=7.243 E(ANGL)=9.499 | | E(DIHE)=2.983 E(IMPR)=5.020 E(VDW )=32.531 E(ELEC)=38.379 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=2.020 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15190.383 E(kin)=1069.344 temperature=75.797 | | Etotal =-16259.727 grad(E)=13.699 E(BOND)=811.077 E(ANGL)=457.317 | | E(DIHE)=2271.800 E(IMPR)=108.077 E(VDW )=1441.669 E(ELEC)=-21395.564 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=41.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.699 E(kin)=21.654 temperature=1.535 | | Etotal =75.667 grad(E)=0.326 E(BOND)=12.152 E(ANGL)=15.744 | | E(DIHE)=3.367 E(IMPR)=4.746 E(VDW )=34.208 E(ELEC)=80.555 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=2.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : -0.00453 0.00132 -0.00868 ang. mom. [amu A/ps] : 9252.74850 45581.42667 40308.23072 kin. ener. [Kcal/mol] : 0.02760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-15580.745 E(kin)=698.038 temperature=49.478 | | Etotal =-16278.783 grad(E)=13.677 E(BOND)=806.678 E(ANGL)=466.495 | | E(DIHE)=2270.098 E(IMPR)=106.729 E(VDW )=1399.086 E(ELEC)=-21375.277 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=42.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15960.172 E(kin)=715.859 temperature=50.741 | | Etotal =-16676.031 grad(E)=11.196 E(BOND)=729.837 E(ANGL)=377.115 | | E(DIHE)=2263.452 E(IMPR)=97.855 E(VDW )=1459.044 E(ELEC)=-21644.451 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=37.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15816.611 E(kin)=751.690 temperature=53.281 | | Etotal =-16568.302 grad(E)=11.698 E(BOND)=738.391 E(ANGL)=399.438 | | E(DIHE)=2264.920 E(IMPR)=97.118 E(VDW )=1410.568 E(ELEC)=-21522.127 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=39.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.212 E(kin)=24.784 temperature=1.757 | | Etotal =98.418 grad(E)=0.529 E(BOND)=20.431 E(ANGL)=18.561 | | E(DIHE)=2.970 E(IMPR)=3.842 E(VDW )=25.212 E(ELEC)=84.688 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=1.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16013.007 E(kin)=710.691 temperature=50.375 | | Etotal =-16723.698 grad(E)=10.914 E(BOND)=744.717 E(ANGL)=372.287 | | E(DIHE)=2267.310 E(IMPR)=85.597 E(VDW )=1551.719 E(ELEC)=-21791.920 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=43.726 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15993.181 E(kin)=711.589 temperature=50.438 | | Etotal =-16704.771 grad(E)=11.062 E(BOND)=725.534 E(ANGL)=375.897 | | E(DIHE)=2264.009 E(IMPR)=93.852 E(VDW )=1536.317 E(ELEC)=-21745.904 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=41.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.888 E(kin)=7.990 temperature=0.566 | | Etotal =16.449 grad(E)=0.174 E(BOND)=13.749 E(ANGL)=5.381 | | E(DIHE)=1.853 E(IMPR)=3.159 E(VDW )=32.252 E(ELEC)=49.020 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=2.438 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15904.896 E(kin)=731.640 temperature=51.860 | | Etotal =-16636.536 grad(E)=11.380 E(BOND)=731.963 E(ANGL)=387.668 | | E(DIHE)=2264.465 E(IMPR)=95.485 E(VDW )=1473.442 E(ELEC)=-21634.016 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=40.791 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.680 E(kin)=27.223 temperature=1.930 | | Etotal =98.154 grad(E)=0.506 E(BOND)=18.562 E(ANGL)=18.036 | | E(DIHE)=2.517 E(IMPR)=3.878 E(VDW )=69.218 E(ELEC)=131.554 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=2.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16013.355 E(kin)=714.453 temperature=50.641 | | Etotal =-16727.808 grad(E)=10.952 E(BOND)=736.144 E(ANGL)=364.492 | | E(DIHE)=2265.877 E(IMPR)=89.123 E(VDW )=1551.698 E(ELEC)=-21781.652 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=39.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16018.310 E(kin)=705.599 temperature=50.014 | | Etotal =-16723.909 grad(E)=10.975 E(BOND)=725.076 E(ANGL)=372.877 | | E(DIHE)=2265.245 E(IMPR)=88.355 E(VDW )=1536.234 E(ELEC)=-21756.208 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=40.687 | | 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)=4.658 E(kin)=6.746 temperature=0.478 | | Etotal =7.470 grad(E)=0.081 E(BOND)=11.121 E(ANGL)=5.817 | | E(DIHE)=2.039 E(IMPR)=2.230 E(VDW )=11.245 E(ELEC)=15.091 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15942.701 E(kin)=722.960 temperature=51.244 | | Etotal =-16665.660 grad(E)=11.245 E(BOND)=729.667 E(ANGL)=382.738 | | E(DIHE)=2264.725 E(IMPR)=93.108 E(VDW )=1494.373 E(ELEC)=-21674.747 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=40.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.855 E(kin)=25.689 temperature=1.821 | | Etotal =90.210 grad(E)=0.458 E(BOND)=16.777 E(ANGL)=16.636 | | E(DIHE)=2.397 E(IMPR)=4.794 E(VDW )=64.128 E(ELEC)=122.195 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15990.357 E(kin)=694.091 temperature=49.198 | | Etotal =-16684.448 grad(E)=11.274 E(BOND)=743.653 E(ANGL)=380.104 | | E(DIHE)=2265.391 E(IMPR)=94.046 E(VDW )=1532.855 E(ELEC)=-21745.925 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=41.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16008.661 E(kin)=702.264 temperature=49.777 | | Etotal =-16710.925 grad(E)=11.003 E(BOND)=723.462 E(ANGL)=376.318 | | E(DIHE)=2264.327 E(IMPR)=92.997 E(VDW )=1544.405 E(ELEC)=-21756.190 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=39.427 | | 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)=7.590 E(kin)=5.947 temperature=0.422 | | Etotal =11.234 grad(E)=0.111 E(BOND)=11.853 E(ANGL)=4.383 | | E(DIHE)=2.043 E(IMPR)=2.026 E(VDW )=9.724 E(ELEC)=19.318 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=2.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15959.191 E(kin)=717.786 temperature=50.878 | | Etotal =-16676.976 grad(E)=11.185 E(BOND)=728.116 E(ANGL)=381.133 | | E(DIHE)=2264.625 E(IMPR)=93.080 E(VDW )=1506.881 E(ELEC)=-21695.107 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=40.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.894 E(kin)=24.168 temperature=1.713 | | Etotal =80.741 grad(E)=0.414 E(BOND)=15.920 E(ANGL)=14.835 | | E(DIHE)=2.320 E(IMPR)=4.273 E(VDW )=59.811 E(ELEC)=111.963 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=2.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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 4733 SELRPN: 779 atoms have been selected out of 4733 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 4733 SELRPN: 779 atoms have been selected out of 4733 SELRPN: 779 atoms have been selected out of 4733 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 SELRPN: 4733 atoms have been selected out of 4733 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 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 SELRPN: 11 atoms have been selected out of 4733 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 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 SELRPN: 9 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 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 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 SELRPN: 6 atoms have been selected out of 4733 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 96 atoms have been selected out of 4733 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 SELRPN: 101 atoms have been selected out of 4733 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4733 atoms have been selected out of 4733 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= 14199 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 velocity [A/ps] : 0.00866 -0.00039 0.00026 ang. mom. [amu A/ps] : 7780.69642 64972.35588 18841.87461 kin. ener. [Kcal/mol] : 0.02128 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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)=-16330.512 E(kin)=353.936 temperature=25.088 | | Etotal =-16684.448 grad(E)=11.274 E(BOND)=743.653 E(ANGL)=380.104 | | E(DIHE)=2265.391 E(IMPR)=94.046 E(VDW )=1532.855 E(ELEC)=-21745.925 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=41.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16712.138 E(kin)=367.251 temperature=26.031 | | Etotal =-17079.389 grad(E)=7.876 E(BOND)=657.399 E(ANGL)=298.117 | | E(DIHE)=2263.839 E(IMPR)=74.808 E(VDW )=1526.924 E(ELEC)=-21942.795 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=37.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16574.233 E(kin)=399.230 temperature=28.298 | | Etotal =-16973.463 grad(E)=8.543 E(BOND)=653.519 E(ANGL)=319.514 | | E(DIHE)=2263.368 E(IMPR)=81.830 E(VDW )=1503.360 E(ELEC)=-21837.413 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=38.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.396 E(kin)=26.435 temperature=1.874 | | Etotal =94.010 grad(E)=0.703 E(BOND)=18.228 E(ANGL)=17.408 | | E(DIHE)=1.440 E(IMPR)=3.716 E(VDW )=14.437 E(ELEC)=64.930 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=1.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16762.138 E(kin)=360.610 temperature=25.561 | | Etotal =-17122.748 grad(E)=7.393 E(BOND)=662.874 E(ANGL)=292.548 | | E(DIHE)=2261.557 E(IMPR)=72.873 E(VDW )=1611.347 E(ELEC)=-22067.181 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=40.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16740.813 E(kin)=358.470 temperature=25.409 | | Etotal =-17099.283 grad(E)=7.706 E(BOND)=641.346 E(ANGL)=301.318 | | E(DIHE)=2260.250 E(IMPR)=75.489 E(VDW )=1583.596 E(ELEC)=-22004.897 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=39.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.714 E(kin)=6.490 temperature=0.460 | | Etotal =14.242 grad(E)=0.232 E(BOND)=11.324 E(ANGL)=5.014 | | E(DIHE)=1.609 E(IMPR)=1.682 E(VDW )=24.488 E(ELEC)=37.156 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=1.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16657.523 E(kin)=378.850 temperature=26.853 | | Etotal =-17036.373 grad(E)=8.124 E(BOND)=647.432 E(ANGL)=310.416 | | E(DIHE)=2261.809 E(IMPR)=78.659 E(VDW )=1543.478 E(ELEC)=-21921.155 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=39.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.001 E(kin)=28.032 temperature=1.987 | | Etotal =92.076 grad(E)=0.670 E(BOND)=16.349 E(ANGL)=15.712 | | E(DIHE)=2.182 E(IMPR)=4.286 E(VDW )=44.872 E(ELEC)=99.050 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16755.488 E(kin)=357.246 temperature=25.322 | | Etotal =-17112.733 grad(E)=7.557 E(BOND)=650.011 E(ANGL)=293.819 | | E(DIHE)=2261.378 E(IMPR)=82.376 E(VDW )=1563.314 E(ELEC)=-22006.618 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=39.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16760.698 E(kin)=351.885 temperature=24.942 | | Etotal =-17112.584 grad(E)=7.607 E(BOND)=638.399 E(ANGL)=299.427 | | E(DIHE)=2260.224 E(IMPR)=77.379 E(VDW )=1597.296 E(ELEC)=-22029.302 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=40.492 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.983 E(kin)=4.615 temperature=0.327 | | Etotal =5.459 grad(E)=0.124 E(BOND)=10.857 E(ANGL)=3.782 | | E(DIHE)=1.949 E(IMPR)=2.174 E(VDW )=14.025 E(ELEC)=18.690 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=1.240 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16691.915 E(kin)=369.862 temperature=26.216 | | Etotal =-17061.776 grad(E)=7.952 E(BOND)=644.421 E(ANGL)=306.753 | | E(DIHE)=2261.281 E(IMPR)=78.233 E(VDW )=1561.417 E(ELEC)=-21957.204 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=39.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.214 E(kin)=26.316 temperature=1.865 | | Etotal =83.383 grad(E)=0.604 E(BOND)=15.350 E(ANGL)=14.006 | | E(DIHE)=2.236 E(IMPR)=3.766 E(VDW )=45.294 E(ELEC)=96.209 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=1.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16736.408 E(kin)=347.670 temperature=24.643 | | Etotal =-17084.078 grad(E)=7.890 E(BOND)=647.202 E(ANGL)=310.915 | | E(DIHE)=2261.226 E(IMPR)=78.557 E(VDW )=1505.692 E(ELEC)=-21930.459 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=38.992 | | 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)=-16747.547 E(kin)=350.310 temperature=24.830 | | Etotal =-17097.857 grad(E)=7.678 E(BOND)=636.181 E(ANGL)=305.904 | | E(DIHE)=2260.833 E(IMPR)=77.322 E(VDW )=1524.541 E(ELEC)=-21946.112 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=39.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.772 E(kin)=3.995 temperature=0.283 | | Etotal =7.234 grad(E)=0.090 E(BOND)=11.439 E(ANGL)=4.097 | | E(DIHE)=1.625 E(IMPR)=2.740 E(VDW )=14.840 E(ELEC)=20.949 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=0.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16705.823 E(kin)=364.974 temperature=25.870 | | Etotal =-17070.797 grad(E)=7.883 E(BOND)=642.361 E(ANGL)=306.541 | | E(DIHE)=2261.169 E(IMPR)=78.005 E(VDW )=1552.198 E(ELEC)=-21954.431 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=39.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.967 E(kin)=24.394 temperature=1.729 | | Etotal =73.971 grad(E)=0.538 E(BOND)=14.905 E(ANGL)=12.307 | | E(DIHE)=2.109 E(IMPR)=3.560 E(VDW )=42.996 E(ELEC)=84.112 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=1.527 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.83283 14.67815 6.55410 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= 14199 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17084.078 grad(E)=7.890 E(BOND)=647.202 E(ANGL)=310.915 | | E(DIHE)=2261.226 E(IMPR)=78.557 E(VDW )=1505.692 E(ELEC)=-21930.459 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=38.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17091.819 grad(E)=7.595 E(BOND)=643.516 E(ANGL)=307.718 | | E(DIHE)=2261.209 E(IMPR)=77.937 E(VDW )=1505.555 E(ELEC)=-21930.536 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=38.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17148.111 grad(E)=5.195 E(BOND)=615.651 E(ANGL)=285.216 | | E(DIHE)=2261.109 E(IMPR)=73.982 E(VDW )=1504.421 E(ELEC)=-21931.239 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=38.906 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17188.737 grad(E)=4.451 E(BOND)=589.378 E(ANGL)=273.332 | | E(DIHE)=2261.184 E(IMPR)=74.303 E(VDW )=1502.794 E(ELEC)=-21932.544 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=38.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17205.030 grad(E)=6.699 E(BOND)=569.294 E(ANGL)=267.727 | | E(DIHE)=2261.619 E(IMPR)=83.551 E(VDW )=1500.898 E(ELEC)=-21930.753 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=38.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17210.773 grad(E)=4.178 E(BOND)=574.222 E(ANGL)=269.052 | | E(DIHE)=2261.450 E(IMPR)=71.682 E(VDW )=1501.498 E(ELEC)=-21931.359 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=38.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17237.019 grad(E)=2.265 E(BOND)=560.870 E(ANGL)=261.603 | | E(DIHE)=2261.336 E(IMPR)=66.136 E(VDW )=1499.950 E(ELEC)=-21929.405 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=38.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17240.716 grad(E)=2.658 E(BOND)=558.504 E(ANGL)=259.808 | | E(DIHE)=2261.319 E(IMPR)=66.347 E(VDW )=1499.220 E(ELEC)=-21928.347 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=38.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17249.911 grad(E)=3.425 E(BOND)=553.664 E(ANGL)=256.088 | | E(DIHE)=2261.110 E(IMPR)=68.072 E(VDW )=1497.832 E(ELEC)=-21928.888 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=38.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17250.479 grad(E)=2.711 E(BOND)=554.252 E(ANGL)=256.597 | | E(DIHE)=2261.130 E(IMPR)=65.988 E(VDW )=1498.089 E(ELEC)=-21928.783 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=38.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17262.644 grad(E)=2.294 E(BOND)=550.252 E(ANGL)=253.334 | | E(DIHE)=2260.970 E(IMPR)=65.229 E(VDW )=1496.678 E(ELEC)=-21931.101 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=38.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17263.424 grad(E)=2.909 E(BOND)=549.854 E(ANGL)=252.763 | | E(DIHE)=2260.936 E(IMPR)=66.683 E(VDW )=1496.259 E(ELEC)=-21931.852 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=38.160 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17275.738 grad(E)=2.818 E(BOND)=547.947 E(ANGL)=250.306 | | E(DIHE)=2260.879 E(IMPR)=66.192 E(VDW )=1494.618 E(ELEC)=-21937.251 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=38.000 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17275.767 grad(E)=2.684 E(BOND)=547.909 E(ANGL)=250.338 | | E(DIHE)=2260.877 E(IMPR)=65.842 E(VDW )=1494.684 E(ELEC)=-21937.001 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=38.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17285.726 grad(E)=2.538 E(BOND)=546.949 E(ANGL)=248.814 | | E(DIHE)=2261.031 E(IMPR)=66.032 E(VDW )=1493.657 E(ELEC)=-21943.585 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=37.949 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17285.752 grad(E)=2.410 E(BOND)=546.889 E(ANGL)=248.816 | | E(DIHE)=2261.020 E(IMPR)=65.706 E(VDW )=1493.698 E(ELEC)=-21943.263 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=37.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.221 grad(E)=1.715 E(BOND)=547.177 E(ANGL)=246.748 | | E(DIHE)=2260.646 E(IMPR)=64.161 E(VDW )=1493.015 E(ELEC)=-21950.345 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=37.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17299.734 grad(E)=2.390 E(BOND)=549.250 E(ANGL)=246.328 | | E(DIHE)=2260.458 E(IMPR)=65.640 E(VDW )=1492.696 E(ELEC)=-21955.520 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=37.949 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17314.767 grad(E)=2.215 E(BOND)=552.528 E(ANGL)=244.017 | | E(DIHE)=2260.681 E(IMPR)=65.241 E(VDW )=1491.925 E(ELEC)=-21970.628 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=37.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17314.897 grad(E)=2.429 E(BOND)=553.319 E(ANGL)=244.139 | | E(DIHE)=2260.716 E(IMPR)=65.696 E(VDW )=1491.903 E(ELEC)=-21972.160 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=37.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17320.803 grad(E)=4.137 E(BOND)=559.679 E(ANGL)=243.708 | | E(DIHE)=2260.231 E(IMPR)=71.658 E(VDW )=1491.947 E(ELEC)=-21989.436 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=38.200 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17324.304 grad(E)=2.400 E(BOND)=555.972 E(ANGL)=243.296 | | E(DIHE)=2260.396 E(IMPR)=65.757 E(VDW )=1491.768 E(ELEC)=-21982.910 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=38.105 | | E(COUP)=0.000 E(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 =-17332.686 grad(E)=1.912 E(BOND)=559.466 E(ANGL)=242.708 | | E(DIHE)=2259.938 E(IMPR)=64.850 E(VDW )=1492.063 E(ELEC)=-21993.099 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=38.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17332.750 grad(E)=1.748 E(BOND)=558.952 E(ANGL)=242.632 | | E(DIHE)=2259.970 E(IMPR)=64.576 E(VDW )=1492.018 E(ELEC)=-21992.283 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=38.295 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17337.152 grad(E)=1.920 E(BOND)=559.223 E(ANGL)=241.901 | | E(DIHE)=2259.776 E(IMPR)=64.490 E(VDW )=1492.357 E(ELEC)=-21996.360 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=38.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17337.154 grad(E)=1.888 E(BOND)=559.205 E(ANGL)=241.905 | | E(DIHE)=2259.779 E(IMPR)=64.439 E(VDW )=1492.350 E(ELEC)=-21996.292 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=38.372 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17342.827 grad(E)=1.454 E(BOND)=558.432 E(ANGL)=241.173 | | E(DIHE)=2259.647 E(IMPR)=63.357 E(VDW )=1492.841 E(ELEC)=-21999.808 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=38.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17343.339 grad(E)=1.894 E(BOND)=558.562 E(ANGL)=241.157 | | E(DIHE)=2259.604 E(IMPR)=63.905 E(VDW )=1493.087 E(ELEC)=-22001.224 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=38.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17350.710 grad(E)=1.753 E(BOND)=556.531 E(ANGL)=240.981 | | E(DIHE)=2259.566 E(IMPR)=62.921 E(VDW )=1494.184 E(ELEC)=-22006.380 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=38.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17350.991 grad(E)=2.120 E(BOND)=556.393 E(ANGL)=241.190 | | E(DIHE)=2259.567 E(IMPR)=63.483 E(VDW )=1494.497 E(ELEC)=-22007.597 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=38.353 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17354.876 grad(E)=2.893 E(BOND)=554.214 E(ANGL)=242.389 | | E(DIHE)=2259.489 E(IMPR)=65.387 E(VDW )=1496.398 E(ELEC)=-22014.033 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=38.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17356.117 grad(E)=1.808 E(BOND)=554.468 E(ANGL)=241.720 | | E(DIHE)=2259.506 E(IMPR)=63.068 E(VDW )=1495.707 E(ELEC)=-22011.916 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=38.329 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17360.887 grad(E)=1.085 E(BOND)=552.973 E(ANGL)=241.800 | | E(DIHE)=2259.453 E(IMPR)=62.028 E(VDW )=1496.555 E(ELEC)=-22014.958 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=38.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17361.306 grad(E)=1.334 E(BOND)=552.836 E(ANGL)=242.066 | | E(DIHE)=2259.443 E(IMPR)=62.336 E(VDW )=1496.933 E(ELEC)=-22016.162 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=38.353 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17365.180 grad(E)=1.072 E(BOND)=551.618 E(ANGL)=241.125 | | E(DIHE)=2259.483 E(IMPR)=62.089 E(VDW )=1497.396 E(ELEC)=-22018.198 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=38.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17365.803 grad(E)=1.512 E(BOND)=551.345 E(ANGL)=240.883 | | E(DIHE)=2259.523 E(IMPR)=62.766 E(VDW )=1497.716 E(ELEC)=-22019.399 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=38.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17370.006 grad(E)=1.880 E(BOND)=550.643 E(ANGL)=239.603 | | E(DIHE)=2259.475 E(IMPR)=63.617 E(VDW )=1498.707 E(ELEC)=-22023.473 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=38.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17370.024 grad(E)=1.762 E(BOND)=550.634 E(ANGL)=239.642 | | E(DIHE)=2259.477 E(IMPR)=63.391 E(VDW )=1498.638 E(ELEC)=-22023.224 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=38.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.028 grad(E)=1.206 E(BOND)=551.051 E(ANGL)=239.250 | | E(DIHE)=2259.339 E(IMPR)=62.747 E(VDW )=1499.813 E(ELEC)=-22028.648 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=38.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17375.206 grad(E)=1.423 E(BOND)=551.404 E(ANGL)=239.320 | | E(DIHE)=2259.316 E(IMPR)=63.087 E(VDW )=1500.114 E(ELEC)=-22029.877 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=38.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.264 grad(E)=1.318 E(BOND)=552.185 E(ANGL)=239.636 | | E(DIHE)=2258.958 E(IMPR)=62.829 E(VDW )=1501.338 E(ELEC)=-22035.684 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=38.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.421 grad(E)=1.597 E(BOND)=552.566 E(ANGL)=239.840 | | E(DIHE)=2258.880 E(IMPR)=63.216 E(VDW )=1501.656 E(ELEC)=-22037.068 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=38.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17382.986 grad(E)=1.562 E(BOND)=554.562 E(ANGL)=240.295 | | E(DIHE)=2258.671 E(IMPR)=62.802 E(VDW )=1503.505 E(ELEC)=-22044.382 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=38.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17383.073 grad(E)=1.336 E(BOND)=554.173 E(ANGL)=240.159 | | E(DIHE)=2258.697 E(IMPR)=62.513 E(VDW )=1503.241 E(ELEC)=-22043.406 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=38.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17386.596 grad(E)=0.934 E(BOND)=554.676 E(ANGL)=239.314 | | E(DIHE)=2258.482 E(IMPR)=62.118 E(VDW )=1504.495 E(ELEC)=-22047.193 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=38.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17387.187 grad(E)=1.263 E(BOND)=555.467 E(ANGL)=239.096 | | E(DIHE)=2258.373 E(IMPR)=62.558 E(VDW )=1505.312 E(ELEC)=-22049.492 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=38.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17390.420 grad(E)=1.529 E(BOND)=556.257 E(ANGL)=238.421 | | E(DIHE)=2258.329 E(IMPR)=62.464 E(VDW )=1507.295 E(ELEC)=-22054.471 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=38.375 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17390.467 grad(E)=1.358 E(BOND)=556.071 E(ANGL)=238.433 | | E(DIHE)=2258.329 E(IMPR)=62.263 E(VDW )=1507.072 E(ELEC)=-22053.940 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=38.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17392.306 grad(E)=1.926 E(BOND)=556.736 E(ANGL)=238.459 | | E(DIHE)=2258.149 E(IMPR)=62.893 E(VDW )=1508.895 E(ELEC)=-22058.570 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=38.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17392.746 grad(E)=1.272 E(BOND)=556.377 E(ANGL)=238.343 | | E(DIHE)=2258.198 E(IMPR)=61.998 E(VDW )=1508.318 E(ELEC)=-22057.160 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=38.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17395.569 grad(E)=0.920 E(BOND)=556.199 E(ANGL)=238.305 | | E(DIHE)=2257.874 E(IMPR)=61.733 E(VDW )=1509.362 E(ELEC)=-22060.139 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=38.215 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17396.147 grad(E)=1.286 E(BOND)=556.464 E(ANGL)=238.538 | | E(DIHE)=2257.661 E(IMPR)=62.224 E(VDW )=1510.138 E(ELEC)=-22062.219 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=38.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17398.443 grad(E)=1.914 E(BOND)=555.822 E(ANGL)=238.624 | | E(DIHE)=2257.243 E(IMPR)=63.585 E(VDW )=1512.036 E(ELEC)=-22066.722 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=38.095 | | 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= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17398.714 grad(E)=1.410 E(BOND)=555.832 E(ANGL)=238.496 | | E(DIHE)=2257.342 E(IMPR)=62.704 E(VDW )=1511.549 E(ELEC)=-22065.621 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=38.109 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17401.546 grad(E)=1.001 E(BOND)=554.734 E(ANGL)=238.457 | | E(DIHE)=2257.124 E(IMPR)=62.452 E(VDW )=1513.113 E(ELEC)=-22068.374 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=38.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17401.577 grad(E)=1.105 E(BOND)=554.686 E(ANGL)=238.503 | | E(DIHE)=2257.101 E(IMPR)=62.576 E(VDW )=1513.302 E(ELEC)=-22068.690 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=38.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.379 grad(E)=1.081 E(BOND)=553.576 E(ANGL)=238.157 | | E(DIHE)=2257.003 E(IMPR)=62.710 E(VDW )=1514.594 E(ELEC)=-22070.364 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=38.169 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17403.380 grad(E)=1.110 E(BOND)=553.555 E(ANGL)=238.153 | | E(DIHE)=2257.000 E(IMPR)=62.744 E(VDW )=1514.630 E(ELEC)=-22070.408 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=38.171 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17405.389 grad(E)=0.814 E(BOND)=552.896 E(ANGL)=237.794 | | E(DIHE)=2256.951 E(IMPR)=62.385 E(VDW )=1516.224 E(ELEC)=-22072.640 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=38.245 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17405.416 grad(E)=0.908 E(BOND)=552.878 E(ANGL)=237.787 | | E(DIHE)=2256.947 E(IMPR)=62.455 E(VDW )=1516.436 E(ELEC)=-22072.928 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=38.256 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17407.364 grad(E)=0.704 E(BOND)=552.921 E(ANGL)=237.437 | | E(DIHE)=2256.815 E(IMPR)=62.140 E(VDW )=1517.852 E(ELEC)=-22075.609 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=38.298 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17407.793 grad(E)=1.023 E(BOND)=553.275 E(ANGL)=237.392 | | E(DIHE)=2256.736 E(IMPR)=62.316 E(VDW )=1518.927 E(ELEC)=-22077.588 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=38.333 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17409.557 grad(E)=1.439 E(BOND)=554.254 E(ANGL)=237.171 | | E(DIHE)=2256.442 E(IMPR)=62.575 E(VDW )=1521.490 E(ELEC)=-22082.772 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=38.396 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17409.683 grad(E)=1.125 E(BOND)=553.958 E(ANGL)=237.144 | | E(DIHE)=2256.498 E(IMPR)=62.222 E(VDW )=1520.952 E(ELEC)=-22081.710 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=38.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.547 grad(E)=0.990 E(BOND)=554.570 E(ANGL)=236.682 | | E(DIHE)=2256.266 E(IMPR)=62.296 E(VDW )=1523.021 E(ELEC)=-22085.678 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=38.427 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17411.547 grad(E)=0.976 E(BOND)=554.556 E(ANGL)=236.684 | | E(DIHE)=2256.269 E(IMPR)=62.280 E(VDW )=1522.992 E(ELEC)=-22085.624 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=38.427 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.344 grad(E)=0.731 E(BOND)=554.942 E(ANGL)=236.055 | | E(DIHE)=2256.308 E(IMPR)=62.170 E(VDW )=1524.587 E(ELEC)=-22088.677 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=38.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17413.503 grad(E)=0.946 E(BOND)=555.250 E(ANGL)=235.897 | | E(DIHE)=2256.330 E(IMPR)=62.408 E(VDW )=1525.241 E(ELEC)=-22089.895 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=38.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17414.965 grad(E)=1.273 E(BOND)=556.286 E(ANGL)=235.043 | | E(DIHE)=2256.216 E(IMPR)=63.200 E(VDW )=1527.477 E(ELEC)=-22094.393 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=38.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17415.030 grad(E)=1.044 E(BOND)=556.044 E(ANGL)=235.149 | | E(DIHE)=2256.234 E(IMPR)=62.871 E(VDW )=1527.089 E(ELEC)=-22093.629 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=38.427 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17416.676 grad(E)=0.843 E(BOND)=556.906 E(ANGL)=234.668 | | E(DIHE)=2256.184 E(IMPR)=62.840 E(VDW )=1529.022 E(ELEC)=-22097.465 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=38.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17416.686 grad(E)=0.911 E(BOND)=557.009 E(ANGL)=234.647 | | E(DIHE)=2256.181 E(IMPR)=62.911 E(VDW )=1529.191 E(ELEC)=-22097.792 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=38.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.021 grad(E)=0.968 E(BOND)=557.193 E(ANGL)=234.296 | | E(DIHE)=2256.224 E(IMPR)=62.922 E(VDW )=1530.860 E(ELEC)=-22100.656 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=38.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.026 grad(E)=1.030 E(BOND)=557.222 E(ANGL)=234.283 | | E(DIHE)=2256.227 E(IMPR)=62.975 E(VDW )=1530.973 E(ELEC)=-22100.846 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=38.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.495 grad(E)=0.758 E(BOND)=557.146 E(ANGL)=233.965 | | E(DIHE)=2256.208 E(IMPR)=62.711 E(VDW )=1532.845 E(ELEC)=-22103.508 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=38.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17419.508 grad(E)=0.831 E(BOND)=557.172 E(ANGL)=233.952 | | E(DIHE)=2256.207 E(IMPR)=62.763 E(VDW )=1533.048 E(ELEC)=-22103.790 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=38.320 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.871 grad(E)=0.648 E(BOND)=556.663 E(ANGL)=233.552 | | E(DIHE)=2256.199 E(IMPR)=62.580 E(VDW )=1534.480 E(ELEC)=-22105.489 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=38.298 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17421.153 grad(E)=0.936 E(BOND)=556.503 E(ANGL)=233.402 | | E(DIHE)=2256.199 E(IMPR)=62.760 E(VDW )=1535.516 E(ELEC)=-22106.687 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=38.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17421.919 grad(E)=1.394 E(BOND)=556.170 E(ANGL)=233.249 | | E(DIHE)=2256.207 E(IMPR)=63.096 E(VDW )=1538.177 E(ELEC)=-22109.989 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=38.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17422.225 grad(E)=0.849 E(BOND)=556.191 E(ANGL)=233.240 | | E(DIHE)=2256.201 E(IMPR)=62.583 E(VDW )=1537.238 E(ELEC)=-22108.841 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=38.251 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.418 grad(E)=0.560 E(BOND)=555.907 E(ANGL)=233.267 | | E(DIHE)=2256.114 E(IMPR)=62.412 E(VDW )=1538.725 E(ELEC)=-22110.987 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=38.225 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17423.589 grad(E)=0.731 E(BOND)=555.886 E(ANGL)=233.377 | | E(DIHE)=2256.071 E(IMPR)=62.546 E(VDW )=1539.554 E(ELEC)=-22112.162 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=38.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17424.815 grad(E)=0.616 E(BOND)=555.580 E(ANGL)=233.550 | | E(DIHE)=2255.891 E(IMPR)=62.543 E(VDW )=1541.294 E(ELEC)=-22114.777 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=38.200 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17424.874 grad(E)=0.757 E(BOND)=555.571 E(ANGL)=233.649 | | E(DIHE)=2255.847 E(IMPR)=62.676 E(VDW )=1541.774 E(ELEC)=-22115.486 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=38.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17426.109 grad(E)=0.934 E(BOND)=555.313 E(ANGL)=233.321 | | E(DIHE)=2255.890 E(IMPR)=62.886 E(VDW )=1543.907 E(ELEC)=-22118.510 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=38.171 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.111 grad(E)=0.898 E(BOND)=555.311 E(ANGL)=233.326 | | E(DIHE)=2255.888 E(IMPR)=62.852 E(VDW )=1543.825 E(ELEC)=-22118.397 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=38.172 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.376 grad(E)=0.765 E(BOND)=555.445 E(ANGL)=232.969 | | E(DIHE)=2256.020 E(IMPR)=62.777 E(VDW )=1545.915 E(ELEC)=-22121.593 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=38.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17427.377 grad(E)=0.783 E(BOND)=555.455 E(ANGL)=232.966 | | E(DIHE)=2256.024 E(IMPR)=62.792 E(VDW )=1545.966 E(ELEC)=-22121.669 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=38.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.569 grad(E)=0.705 E(BOND)=555.644 E(ANGL)=232.939 | | E(DIHE)=2255.913 E(IMPR)=62.783 E(VDW )=1547.720 E(ELEC)=-22124.619 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=38.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17428.638 grad(E)=0.889 E(BOND)=555.780 E(ANGL)=232.984 | | E(DIHE)=2255.882 E(IMPR)=62.927 E(VDW )=1548.264 E(ELEC)=-22125.518 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=38.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.320 grad(E)=1.142 E(BOND)=556.509 E(ANGL)=233.461 | | E(DIHE)=2255.744 E(IMPR)=63.063 E(VDW )=1550.693 E(ELEC)=-22129.751 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=38.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17429.503 grad(E)=0.731 E(BOND)=556.215 E(ANGL)=233.267 | | E(DIHE)=2255.786 E(IMPR)=62.746 E(VDW )=1549.920 E(ELEC)=-22128.421 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=38.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.380 grad(E)=0.531 E(BOND)=556.443 E(ANGL)=233.304 | | E(DIHE)=2255.778 E(IMPR)=62.577 E(VDW )=1551.064 E(ELEC)=-22130.486 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=38.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.677 grad(E)=0.768 E(BOND)=556.864 E(ANGL)=233.457 | | E(DIHE)=2255.779 E(IMPR)=62.653 E(VDW )=1552.240 E(ELEC)=-22132.577 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=38.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17431.293 grad(E)=1.197 E(BOND)=557.425 E(ANGL)=233.017 | | E(DIHE)=2255.825 E(IMPR)=63.023 E(VDW )=1554.615 E(ELEC)=-22136.147 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=38.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17431.473 grad(E)=0.772 E(BOND)=557.180 E(ANGL)=233.121 | | E(DIHE)=2255.808 E(IMPR)=62.639 E(VDW )=1553.842 E(ELEC)=-22134.997 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=38.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.518 grad(E)=0.554 E(BOND)=557.237 E(ANGL)=232.511 | | E(DIHE)=2255.812 E(IMPR)=62.515 E(VDW )=1555.454 E(ELEC)=-22137.077 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=38.111 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17432.631 grad(E)=0.724 E(BOND)=557.365 E(ANGL)=232.302 | | E(DIHE)=2255.819 E(IMPR)=62.625 E(VDW )=1556.197 E(ELEC)=-22138.020 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=38.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17433.743 grad(E)=0.710 E(BOND)=557.180 E(ANGL)=232.182 | | E(DIHE)=2255.469 E(IMPR)=62.606 E(VDW )=1558.254 E(ELEC)=-22140.648 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=38.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.752 grad(E)=0.776 E(BOND)=557.185 E(ANGL)=232.187 | | E(DIHE)=2255.437 E(IMPR)=62.657 E(VDW )=1558.456 E(ELEC)=-22140.902 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=38.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17434.649 grad(E)=0.893 E(BOND)=557.114 E(ANGL)=232.404 | | E(DIHE)=2255.214 E(IMPR)=62.583 E(VDW )=1560.684 E(ELEC)=-22144.021 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=38.445 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.686 grad(E)=0.734 E(BOND)=557.086 E(ANGL)=232.341 | | E(DIHE)=2255.249 E(IMPR)=62.485 E(VDW )=1560.310 E(ELEC)=-22143.504 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=38.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.605 grad(E)=0.613 E(BOND)=557.052 E(ANGL)=232.331 | | E(DIHE)=2255.279 E(IMPR)=62.176 E(VDW )=1561.944 E(ELEC)=-22145.843 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=38.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17435.614 grad(E)=0.675 E(BOND)=557.070 E(ANGL)=232.344 | | E(DIHE)=2255.284 E(IMPR)=62.191 E(VDW )=1562.123 E(ELEC)=-22146.096 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=38.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.404 grad(E)=0.722 E(BOND)=556.850 E(ANGL)=232.118 | | E(DIHE)=2255.289 E(IMPR)=62.172 E(VDW )=1563.648 E(ELEC)=-22148.015 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=38.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17436.404 grad(E)=0.727 E(BOND)=556.849 E(ANGL)=232.118 | | E(DIHE)=2255.289 E(IMPR)=62.175 E(VDW )=1563.658 E(ELEC)=-22148.027 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=38.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.208 grad(E)=0.611 E(BOND)=556.560 E(ANGL)=232.013 | | E(DIHE)=2255.318 E(IMPR)=62.025 E(VDW )=1565.239 E(ELEC)=-22149.904 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=38.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17437.208 grad(E)=0.622 E(BOND)=556.558 E(ANGL)=232.013 | | E(DIHE)=2255.319 E(IMPR)=62.031 E(VDW )=1565.267 E(ELEC)=-22149.937 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=38.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.068 grad(E)=0.455 E(BOND)=556.311 E(ANGL)=231.859 | | E(DIHE)=2255.261 E(IMPR)=62.058 E(VDW )=1566.513 E(ELEC)=-22151.575 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=38.671 | | 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.291 grad(E)=0.653 E(BOND)=556.282 E(ANGL)=231.838 | | E(DIHE)=2255.218 E(IMPR)=62.255 E(VDW )=1567.561 E(ELEC)=-22152.930 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=38.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17438.684 grad(E)=1.366 E(BOND)=556.835 E(ANGL)=231.666 | | E(DIHE)=2255.162 E(IMPR)=62.970 E(VDW )=1569.945 E(ELEC)=-22156.846 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=38.744 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17438.952 grad(E)=0.795 E(BOND)=556.553 E(ANGL)=231.686 | | E(DIHE)=2255.181 E(IMPR)=62.400 E(VDW )=1569.010 E(ELEC)=-22155.326 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=38.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-17439.793 grad(E)=0.511 E(BOND)=557.061 E(ANGL)=231.583 | | E(DIHE)=2255.153 E(IMPR)=62.200 E(VDW )=1570.459 E(ELEC)=-22157.881 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=38.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17439.860 grad(E)=0.635 E(BOND)=557.319 E(ANGL)=231.589 | | E(DIHE)=2255.144 E(IMPR)=62.245 E(VDW )=1571.007 E(ELEC)=-22158.833 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=38.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.617 grad(E)=0.532 E(BOND)=557.517 E(ANGL)=231.568 | | E(DIHE)=2255.069 E(IMPR)=62.101 E(VDW )=1572.249 E(ELEC)=-22160.764 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=38.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17440.694 grad(E)=0.711 E(BOND)=557.663 E(ANGL)=231.598 | | E(DIHE)=2255.039 E(IMPR)=62.179 E(VDW )=1572.793 E(ELEC)=-22161.599 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=38.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.450 grad(E)=0.681 E(BOND)=557.911 E(ANGL)=231.713 | | E(DIHE)=2254.885 E(IMPR)=62.099 E(VDW )=1574.596 E(ELEC)=-22164.228 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=38.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.457 grad(E)=0.621 E(BOND)=557.875 E(ANGL)=231.693 | | E(DIHE)=2254.897 E(IMPR)=62.066 E(VDW )=1574.443 E(ELEC)=-22164.007 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.233 grad(E)=0.476 E(BOND)=557.966 E(ANGL)=231.648 | | E(DIHE)=2254.765 E(IMPR)=62.047 E(VDW )=1575.695 E(ELEC)=-22165.926 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=38.718 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17442.323 grad(E)=0.638 E(BOND)=558.090 E(ANGL)=231.674 | | E(DIHE)=2254.705 E(IMPR)=62.173 E(VDW )=1576.301 E(ELEC)=-22166.841 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=38.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17443.052 grad(E)=0.806 E(BOND)=558.580 E(ANGL)=231.828 | | E(DIHE)=2254.652 E(IMPR)=62.356 E(VDW )=1578.063 E(ELEC)=-22170.109 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=38.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.071 grad(E)=0.690 E(BOND)=558.486 E(ANGL)=231.790 | | E(DIHE)=2254.659 E(IMPR)=62.262 E(VDW )=1577.818 E(ELEC)=-22169.662 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=38.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.773 grad(E)=0.681 E(BOND)=558.681 E(ANGL)=231.903 | | E(DIHE)=2254.549 E(IMPR)=62.563 E(VDW )=1579.314 E(ELEC)=-22172.282 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=38.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.775 grad(E)=0.641 E(BOND)=558.661 E(ANGL)=231.891 | | E(DIHE)=2254.555 E(IMPR)=62.519 E(VDW )=1579.227 E(ELEC)=-22172.131 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=38.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.589 grad(E)=0.444 E(BOND)=558.445 E(ANGL)=231.883 | | E(DIHE)=2254.483 E(IMPR)=62.472 E(VDW )=1580.449 E(ELEC)=-22173.736 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=38.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17444.699 grad(E)=0.587 E(BOND)=558.432 E(ANGL)=231.943 | | E(DIHE)=2254.449 E(IMPR)=62.580 E(VDW )=1581.103 E(ELEC)=-22174.580 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=38.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17445.418 grad(E)=0.741 E(BOND)=557.921 E(ANGL)=231.842 | | E(DIHE)=2254.283 E(IMPR)=62.622 E(VDW )=1582.618 E(ELEC)=-22176.107 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=38.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17445.422 grad(E)=0.689 E(BOND)=557.943 E(ANGL)=231.839 | | E(DIHE)=2254.294 E(IMPR)=62.592 E(VDW )=1582.513 E(ELEC)=-22176.003 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=38.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.975 grad(E)=0.726 E(BOND)=557.756 E(ANGL)=231.795 | | E(DIHE)=2254.172 E(IMPR)=62.564 E(VDW )=1583.855 E(ELEC)=-22177.600 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=38.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17446.008 grad(E)=0.572 E(BOND)=557.765 E(ANGL)=231.786 | | E(DIHE)=2254.195 E(IMPR)=62.481 E(VDW )=1583.596 E(ELEC)=-22177.296 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=38.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.592 grad(E)=0.432 E(BOND)=557.804 E(ANGL)=231.681 | | E(DIHE)=2254.218 E(IMPR)=62.433 E(VDW )=1584.287 E(ELEC)=-22178.493 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=38.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17446.741 grad(E)=0.631 E(BOND)=557.939 E(ANGL)=231.661 | | E(DIHE)=2254.240 E(IMPR)=62.534 E(VDW )=1584.861 E(ELEC)=-22179.474 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=38.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17447.242 grad(E)=0.852 E(BOND)=558.162 E(ANGL)=231.689 | | E(DIHE)=2254.304 E(IMPR)=62.597 E(VDW )=1586.125 E(ELEC)=-22181.667 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=38.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17447.297 grad(E)=0.629 E(BOND)=558.078 E(ANGL)=231.662 | | E(DIHE)=2254.288 E(IMPR)=62.462 E(VDW )=1585.818 E(ELEC)=-22181.140 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=38.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.973 grad(E)=0.515 E(BOND)=558.065 E(ANGL)=231.743 | | E(DIHE)=2254.330 E(IMPR)=62.220 E(VDW )=1586.766 E(ELEC)=-22182.660 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=38.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17448.009 grad(E)=0.638 E(BOND)=558.106 E(ANGL)=231.794 | | E(DIHE)=2254.343 E(IMPR)=62.228 E(VDW )=1587.044 E(ELEC)=-22183.099 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=38.634 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.468 grad(E)=0.840 E(BOND)=558.297 E(ANGL)=231.957 | | E(DIHE)=2254.344 E(IMPR)=62.095 E(VDW )=1588.217 E(ELEC)=-22184.931 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=38.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17448.534 grad(E)=0.598 E(BOND)=558.214 E(ANGL)=231.892 | | E(DIHE)=2254.342 E(IMPR)=62.005 E(VDW )=1587.907 E(ELEC)=-22184.453 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=38.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.162 grad(E)=0.412 E(BOND)=558.393 E(ANGL)=231.861 | | E(DIHE)=2254.301 E(IMPR)=61.846 E(VDW )=1588.626 E(ELEC)=-22185.662 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=38.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17449.253 grad(E)=0.549 E(BOND)=558.567 E(ANGL)=231.893 | | E(DIHE)=2254.282 E(IMPR)=61.876 E(VDW )=1589.030 E(ELEC)=-22186.331 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17449.970 grad(E)=0.457 E(BOND)=559.103 E(ANGL)=231.856 | | E(DIHE)=2254.298 E(IMPR)=61.808 E(VDW )=1589.957 E(ELEC)=-22188.353 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=38.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17449.994 grad(E)=0.546 E(BOND)=559.265 E(ANGL)=231.872 | | E(DIHE)=2254.305 E(IMPR)=61.852 E(VDW )=1590.168 E(ELEC)=-22188.805 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=38.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17450.531 grad(E)=0.780 E(BOND)=559.803 E(ANGL)=232.009 | | E(DIHE)=2254.139 E(IMPR)=62.081 E(VDW )=1591.331 E(ELEC)=-22191.273 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=38.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17450.573 grad(E)=0.604 E(BOND)=559.650 E(ANGL)=231.956 | | E(DIHE)=2254.173 E(IMPR)=61.948 E(VDW )=1591.082 E(ELEC)=-22190.752 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=38.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.127 grad(E)=0.553 E(BOND)=559.912 E(ANGL)=231.945 | | E(DIHE)=2254.073 E(IMPR)=61.949 E(VDW )=1592.017 E(ELEC)=-22192.429 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=38.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17451.128 grad(E)=0.531 E(BOND)=559.897 E(ANGL)=231.942 | | E(DIHE)=2254.076 E(IMPR)=61.936 E(VDW )=1591.980 E(ELEC)=-22192.364 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=38.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.704 grad(E)=0.434 E(BOND)=559.781 E(ANGL)=231.612 | | E(DIHE)=2254.097 E(IMPR)=61.869 E(VDW )=1592.683 E(ELEC)=-22193.120 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=38.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17451.778 grad(E)=0.597 E(BOND)=559.788 E(ANGL)=231.489 | | E(DIHE)=2254.110 E(IMPR)=61.930 E(VDW )=1593.046 E(ELEC)=-22193.502 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=38.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17452.151 grad(E)=0.811 E(BOND)=559.625 E(ANGL)=231.237 | | E(DIHE)=2254.213 E(IMPR)=61.894 E(VDW )=1594.070 E(ELEC)=-22194.511 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=38.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17452.233 grad(E)=0.541 E(BOND)=559.641 E(ANGL)=231.291 | | E(DIHE)=2254.182 E(IMPR)=61.771 E(VDW )=1593.762 E(ELEC)=-22194.212 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=38.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.751 grad(E)=0.379 E(BOND)=559.415 E(ANGL)=231.330 | | E(DIHE)=2254.145 E(IMPR)=61.639 E(VDW )=1594.324 E(ELEC)=-22194.904 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=38.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17452.839 grad(E)=0.512 E(BOND)=559.352 E(ANGL)=231.402 | | E(DIHE)=2254.126 E(IMPR)=61.649 E(VDW )=1594.672 E(ELEC)=-22195.325 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=38.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17453.134 grad(E)=0.880 E(BOND)=559.247 E(ANGL)=231.596 | | E(DIHE)=2254.047 E(IMPR)=61.860 E(VDW )=1595.425 E(ELEC)=-22196.511 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=38.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17453.211 grad(E)=0.584 E(BOND)=559.253 E(ANGL)=231.519 | | E(DIHE)=2254.071 E(IMPR)=61.671 E(VDW )=1595.188 E(ELEC)=-22196.141 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=38.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.705 grad(E)=0.380 E(BOND)=559.208 E(ANGL)=231.561 | | E(DIHE)=2254.074 E(IMPR)=61.575 E(VDW )=1595.674 E(ELEC)=-22196.965 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=38.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17453.763 grad(E)=0.487 E(BOND)=559.239 E(ANGL)=231.612 | | E(DIHE)=2254.077 E(IMPR)=61.614 E(VDW )=1595.910 E(ELEC)=-22197.359 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=38.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.265 grad(E)=0.406 E(BOND)=559.076 E(ANGL)=231.363 | | E(DIHE)=2254.084 E(IMPR)=61.670 E(VDW )=1596.404 E(ELEC)=-22198.024 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=38.327 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17454.318 grad(E)=0.545 E(BOND)=559.048 E(ANGL)=231.282 | | E(DIHE)=2254.088 E(IMPR)=61.783 E(VDW )=1596.626 E(ELEC)=-22198.317 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=38.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17454.678 grad(E)=0.750 E(BOND)=558.888 E(ANGL)=230.948 | | E(DIHE)=2254.055 E(IMPR)=62.157 E(VDW )=1597.407 E(ELEC)=-22199.366 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=38.305 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17454.729 grad(E)=0.538 E(BOND)=558.903 E(ANGL)=231.017 | | E(DIHE)=2254.063 E(IMPR)=61.965 E(VDW )=1597.203 E(ELEC)=-22199.095 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.217 grad(E)=0.384 E(BOND)=558.920 E(ANGL)=230.899 | | E(DIHE)=2254.056 E(IMPR)=62.000 E(VDW )=1597.793 E(ELEC)=-22200.109 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17455.243 grad(E)=0.470 E(BOND)=558.956 E(ANGL)=230.884 | | E(DIHE)=2254.055 E(IMPR)=62.071 E(VDW )=1597.966 E(ELEC)=-22200.401 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=38.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17455.722 grad(E)=0.415 E(BOND)=559.231 E(ANGL)=230.934 | | E(DIHE)=2254.054 E(IMPR)=62.066 E(VDW )=1598.514 E(ELEC)=-22201.702 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=38.324 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17455.746 grad(E)=0.514 E(BOND)=559.337 E(ANGL)=230.967 | | E(DIHE)=2254.055 E(IMPR)=62.119 E(VDW )=1598.667 E(ELEC)=-22202.060 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=38.329 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17456.152 grad(E)=0.586 E(BOND)=559.811 E(ANGL)=231.065 | | E(DIHE)=2254.042 E(IMPR)=62.080 E(VDW )=1599.324 E(ELEC)=-22203.656 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=38.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17456.168 grad(E)=0.485 E(BOND)=559.718 E(ANGL)=231.038 | | E(DIHE)=2254.043 E(IMPR)=62.036 E(VDW )=1599.217 E(ELEC)=-22203.399 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=38.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.638 grad(E)=0.368 E(BOND)=559.846 E(ANGL)=230.959 | | E(DIHE)=2253.993 E(IMPR)=61.873 E(VDW )=1599.679 E(ELEC)=-22204.242 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=38.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17456.670 grad(E)=0.464 E(BOND)=559.926 E(ANGL)=230.957 | | E(DIHE)=2253.978 E(IMPR)=61.876 E(VDW )=1599.836 E(ELEC)=-22204.522 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=38.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17457.107 grad(E)=0.588 E(BOND)=559.983 E(ANGL)=230.857 | | E(DIHE)=2254.015 E(IMPR)=61.819 E(VDW )=1600.330 E(ELEC)=-22205.456 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=38.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17457.108 grad(E)=0.561 E(BOND)=559.975 E(ANGL)=230.859 | | E(DIHE)=2254.013 E(IMPR)=61.810 E(VDW )=1600.307 E(ELEC)=-22205.414 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=38.500 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.479 grad(E)=0.550 E(BOND)=560.114 E(ANGL)=230.865 | | E(DIHE)=2253.995 E(IMPR)=61.783 E(VDW )=1600.745 E(ELEC)=-22206.356 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=38.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17457.488 grad(E)=0.470 E(BOND)=560.083 E(ANGL)=230.856 | | E(DIHE)=2253.997 E(IMPR)=61.750 E(VDW )=1600.685 E(ELEC)=-22206.230 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=38.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.859 grad(E)=0.347 E(BOND)=560.117 E(ANGL)=230.909 | | E(DIHE)=2253.918 E(IMPR)=61.711 E(VDW )=1600.924 E(ELEC)=-22206.821 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=38.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17457.925 grad(E)=0.482 E(BOND)=560.183 E(ANGL)=230.972 | | E(DIHE)=2253.870 E(IMPR)=61.776 E(VDW )=1601.079 E(ELEC)=-22207.194 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=38.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17458.237 grad(E)=0.653 E(BOND)=560.027 E(ANGL)=231.128 | | E(DIHE)=2253.764 E(IMPR)=61.818 E(VDW )=1601.482 E(ELEC)=-22207.867 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=38.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17458.265 grad(E)=0.496 E(BOND)=560.043 E(ANGL)=231.081 | | E(DIHE)=2253.787 E(IMPR)=61.745 E(VDW )=1601.391 E(ELEC)=-22207.718 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=38.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17458.643 grad(E)=0.395 E(BOND)=559.690 E(ANGL)=231.131 | | E(DIHE)=2253.724 E(IMPR)=61.669 E(VDW )=1601.699 E(ELEC)=-22207.952 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=38.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17458.648 grad(E)=0.441 E(BOND)=559.656 E(ANGL)=231.143 | | E(DIHE)=2253.716 E(IMPR)=61.684 E(VDW )=1601.739 E(ELEC)=-22207.981 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=38.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17459.005 grad(E)=0.389 E(BOND)=559.336 E(ANGL)=231.163 | | E(DIHE)=2253.716 E(IMPR)=61.540 E(VDW )=1601.988 E(ELEC)=-22208.084 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=38.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17459.017 grad(E)=0.466 E(BOND)=559.283 E(ANGL)=231.178 | | E(DIHE)=2253.716 E(IMPR)=61.544 E(VDW )=1602.045 E(ELEC)=-22208.106 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=38.495 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17459.349 grad(E)=0.471 E(BOND)=559.233 E(ANGL)=231.199 | | E(DIHE)=2253.714 E(IMPR)=61.444 E(VDW )=1602.354 E(ELEC)=-22208.533 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=38.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17459.352 grad(E)=0.425 E(BOND)=559.230 E(ANGL)=231.193 | | E(DIHE)=2253.714 E(IMPR)=61.431 E(VDW )=1602.325 E(ELEC)=-22208.494 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=38.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17459.732 grad(E)=0.309 E(BOND)=559.450 E(ANGL)=231.180 | | E(DIHE)=2253.706 E(IMPR)=61.321 E(VDW )=1602.573 E(ELEC)=-22209.163 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=38.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17459.790 grad(E)=0.420 E(BOND)=559.629 E(ANGL)=231.207 | | E(DIHE)=2253.703 E(IMPR)=61.320 E(VDW )=1602.717 E(ELEC)=-22209.544 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=38.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17460.019 grad(E)=0.737 E(BOND)=559.982 E(ANGL)=231.213 | | E(DIHE)=2253.679 E(IMPR)=61.387 E(VDW )=1603.071 E(ELEC)=-22210.443 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=38.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17460.082 grad(E)=0.484 E(BOND)=559.844 E(ANGL)=231.193 | | E(DIHE)=2253.686 E(IMPR)=61.278 E(VDW )=1602.957 E(ELEC)=-22210.158 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=38.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.447 grad(E)=0.318 E(BOND)=559.971 E(ANGL)=231.106 | | E(DIHE)=2253.622 E(IMPR)=61.201 E(VDW )=1603.170 E(ELEC)=-22210.579 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=38.275 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17460.471 grad(E)=0.393 E(BOND)=560.044 E(ANGL)=231.095 | | E(DIHE)=2253.602 E(IMPR)=61.219 E(VDW )=1603.243 E(ELEC)=-22210.718 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=38.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.832 grad(E)=0.307 E(BOND)=560.163 E(ANGL)=230.879 | | E(DIHE)=2253.640 E(IMPR)=61.157 E(VDW )=1603.357 E(ELEC)=-22211.069 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=38.259 | | 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= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.905 grad(E)=0.443 E(BOND)=560.307 E(ANGL)=230.768 | | E(DIHE)=2253.670 E(IMPR)=61.180 E(VDW )=1603.439 E(ELEC)=-22211.311 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=38.254 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17461.064 grad(E)=0.828 E(BOND)=560.635 E(ANGL)=230.644 | | E(DIHE)=2253.795 E(IMPR)=61.307 E(VDW )=1603.648 E(ELEC)=-22212.178 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=38.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17461.170 grad(E)=0.477 E(BOND)=560.481 E(ANGL)=230.675 | | E(DIHE)=2253.745 E(IMPR)=61.139 E(VDW )=1603.565 E(ELEC)=-22211.843 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=38.253 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17461.494 grad(E)=0.340 E(BOND)=560.586 E(ANGL)=230.690 | | E(DIHE)=2253.812 E(IMPR)=61.079 E(VDW )=1603.683 E(ELEC)=-22212.448 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=38.259 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17461.510 grad(E)=0.414 E(BOND)=560.635 E(ANGL)=230.706 | | E(DIHE)=2253.832 E(IMPR)=61.103 E(VDW )=1603.718 E(ELEC)=-22212.617 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=38.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17461.823 grad(E)=0.342 E(BOND)=560.529 E(ANGL)=230.797 | | E(DIHE)=2253.866 E(IMPR)=61.018 E(VDW )=1603.777 E(ELEC)=-22212.957 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=38.273 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17461.840 grad(E)=0.424 E(BOND)=560.517 E(ANGL)=230.834 | | E(DIHE)=2253.876 E(IMPR)=61.035 E(VDW )=1603.796 E(ELEC)=-22213.054 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=38.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17462.132 grad(E)=0.459 E(BOND)=560.174 E(ANGL)=230.811 | | E(DIHE)=2253.896 E(IMPR)=61.024 E(VDW )=1603.759 E(ELEC)=-22212.990 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=38.309 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17462.136 grad(E)=0.411 E(BOND)=560.202 E(ANGL)=230.809 | | E(DIHE)=2253.893 E(IMPR)=61.005 E(VDW )=1603.762 E(ELEC)=-22212.997 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=38.305 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17462.473 grad(E)=0.300 E(BOND)=559.842 E(ANGL)=230.628 | | E(DIHE)=2253.905 E(IMPR)=61.041 E(VDW )=1603.634 E(ELEC)=-22212.739 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=38.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17462.489 grad(E)=0.366 E(BOND)=559.767 E(ANGL)=230.593 | | E(DIHE)=2253.909 E(IMPR)=61.086 E(VDW )=1603.600 E(ELEC)=-22212.667 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=38.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.026, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.322 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.302 E(NOE)= 4.551 NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 1 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 1 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.091 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.201 E(NOE)= 2.020 ========== spectrum 1 restraint 174 ========== set-i-atoms 23 LYS HG2 set-j-atoms 24 ALA HN R= 4.521 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.201 E(NOE)= 2.013 ========== spectrum 1 restraint 571 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.428 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.228 E(NOE)= 2.596 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.322 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.302 E(NOE)= 4.551 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 4 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 4 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.802 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.152 E(NOE)= 1.162 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.696 ========== spectrum 1 restraint 73 ========== set-i-atoms 65 LEU HN set-j-atoms 65 LEU HB2 R= 3.593 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.079 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.129 E(NOE)= 0.826 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.091 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.201 E(NOE)= 2.020 ========== spectrum 1 restraint 174 ========== set-i-atoms 23 LYS HG2 set-j-atoms 24 ALA HN R= 4.521 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.201 E(NOE)= 2.013 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.487 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.167 E(NOE)= 1.403 ========== spectrum 1 restraint 231 ========== set-i-atoms 39 ILE HG21 39 ILE HG22 39 ILE HG23 set-j-atoms 52 THR HB R= 4.432 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.132 E(NOE)= 0.878 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.566 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.116 E(NOE)= 0.672 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.860 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.180 E(NOE)= 1.619 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.730 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.150 E(NOE)= 1.131 ========== spectrum 1 restraint 528 ========== set-i-atoms 29 THR HN set-j-atoms 71 VAL HN R= 4.025 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.105 E(NOE)= 0.546 ========== spectrum 1 restraint 536 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.514 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 543 ========== set-i-atoms 48 ASN HN set-j-atoms 49 GLY HN R= 3.550 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.190 E(NOE)= 1.812 ========== spectrum 1 restraint 549 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 3.820 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 571 ========== set-i-atoms 53 VAL HN set-j-atoms 55 GLU HN R= 4.428 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.228 E(NOE)= 2.596 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.322 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.302 E(NOE)= 4.551 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.429 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.189 E(NOE)= 1.795 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.279 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.109 E(NOE)= 0.592 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.152 E(NOE)= 1.157 ========== spectrum 1 restraint 620 ========== set-i-atoms 8 LEU HB2 set-j-atoms 9 GLU HN R= 4.112 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.132 E(NOE)= 0.876 ========== spectrum 1 restraint 632 ========== set-i-atoms 9 GLU HB2 set-j-atoms 23 LYS HN R= 5.186 NOE= 0.00 (- 0.00/+ 5.07) Delta= -0.116 E(NOE)= 0.671 ========== spectrum 1 restraint 651 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HA2 R= 5.620 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.120 E(NOE)= 0.716 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.556 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.116 E(NOE)= 0.668 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 24 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 24 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.259756E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.621 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.620876 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 23 CA | 23 C ) 1.464 1.525 -0.061 0.936 250.000 ( 23 C | 24 N ) 1.246 1.329 -0.083 1.703 250.000 ( 48 C | 49 N ) 1.259 1.329 -0.070 1.220 250.000 ( 63 N | 63 CA ) 1.398 1.458 -0.060 0.888 250.000 ( 81 N | 81 CA ) 1.383 1.458 -0.075 1.401 250.000 ( 91 N | 91 CA ) 1.404 1.458 -0.054 0.722 250.000 ( 90 C | 91 N ) 1.279 1.329 -0.050 0.627 250.000 ( 93 N | 93 CA ) 1.406 1.458 -0.052 0.665 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189479E-01 (real) X-PLOR> evaluate ($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. ( 18 C | 19 N | 19 HN ) 124.566 119.249 5.318 0.431 50.000 ( 23 N | 23 CA | 23 C ) 105.922 111.140 -5.218 2.073 250.000 ( 23 CB | 23 CG | 23 HG1 ) 103.359 108.724 -5.365 0.438 50.000 ( 23 CB | 23 CG | 23 HG2 ) 101.808 108.724 -6.915 0.728 50.000 ( 24 HN | 24 N | 24 CA ) 126.983 119.237 7.747 0.914 50.000 ( 23 C | 24 N | 24 HN ) 112.253 119.249 -6.996 0.745 50.000 ( 34 HN | 34 N | 34 CA ) 113.763 119.237 -5.474 0.456 50.000 ( 34 CB | 34 CG | 34 HG ) 100.566 109.249 -8.683 1.148 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.630 108.128 5.503 0.461 50.000 ( 35 CE | 35 NZ | 35 HZ1 ) 115.905 109.469 6.436 0.631 50.000 ( 48 N | 48 CA | 48 HA ) 102.263 108.051 -5.788 0.510 50.000 ( 49 N | 49 CA | 49 C ) 107.085 112.500 -5.415 2.233 250.000 ( 48 C | 49 N | 49 HN ) 112.457 119.249 -6.791 0.703 50.000 ( 52 N | 52 CA | 52 HA ) 102.571 108.051 -5.480 0.457 50.000 ( 52 HA | 52 CA | 52 C ) 103.465 108.991 -5.526 0.465 50.000 ( 52 CB | 52 CA | 52 C ) 114.994 109.075 5.918 2.667 250.000 ( 58 N | 58 CA | 58 C ) 104.375 111.140 -6.764 3.484 250.000 ( 60 N | 60 CA | 60 C ) 106.119 111.140 -5.021 1.920 250.000 ( 63 HN | 63 N | 63 CA ) 112.301 119.237 -6.936 0.733 50.000 ( 62 C | 63 N | 63 HN ) 124.947 119.249 5.698 0.494 50.000 ( 65 N | 65 CA | 65 HA ) 103.045 108.051 -5.006 0.382 50.000 ( 65 CA | 65 CB | 65 HB2 ) 104.154 109.283 -5.129 0.401 50.000 ( 70 CB | 70 OG1 | 70 HG1 ) 103.021 109.500 -6.479 0.639 50.000 ( 75 HH11| 75 NH1 | 75 HH12) 114.345 120.002 -5.657 0.487 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.576 120.002 -5.425 0.448 50.000 ( 77 C | 78 N | 78 CA ) 128.627 121.654 6.973 3.703 250.000 ( 81 HN | 81 N | 81 CA ) 110.859 119.237 -8.378 1.069 50.000 ( 80 C | 81 N | 81 HN ) 126.749 119.249 7.500 0.857 50.000 ( 82 HN | 82 N | 82 CA ) 112.663 119.237 -6.573 0.658 50.000 ( 81 C | 82 N | 82 HN ) 124.524 119.249 5.275 0.424 50.000 ( 91 CA | 91 CB | 91 HB ) 102.656 108.278 -5.622 0.481 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 31 RMS deviation= 1.157 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.15674 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 31.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -173.740 180.000 -6.260 1.194 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 173.206 180.000 6.794 1.406 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 170.392 180.000 9.608 2.812 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.334 180.000 7.666 1.790 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 170.291 180.000 9.709 2.871 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 171.364 180.000 8.636 2.272 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -166.051 180.000 -13.949 5.927 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.194 180.000 -5.806 1.027 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -172.742 180.000 -7.258 1.605 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -171.060 180.000 -8.940 2.435 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) -174.743 180.000 -5.257 0.842 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 170.547 180.000 9.453 2.722 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.449 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.44909 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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 4733 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4733 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 159026 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3485.469 grad(E)=2.782 E(BOND)=54.601 E(ANGL)=191.257 | | E(DIHE)=450.782 E(IMPR)=61.086 E(VDW )=-373.971 E(ELEC)=-3910.447 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=38.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4733 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_4.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= 4733 current= 0 HEAP: maximum use= 2441011 current use= 822672 X-PLOR: total CPU time= 866.0800 s X-PLOR: entry time at 22:43:13 3-Feb-04 X-PLOR: exit time at 22:57:41 3-Feb-04