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 22:45:09 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/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_17.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2398.88 COOR>REMARK E-NOE_restraints: 27.7898 COOR>REMARK E-CDIH_restraints: 0.789289 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.210943E-02 COOR>REMARK RMS-CDIH_restraints: 0.325871 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 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Feb-04 22:54:48 created by user: COOR>ATOM 1 HA GLU 1 1.843 -0.919 -1.765 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.664 1.179 -2.131 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.200000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.948000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.771000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.042000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.433000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.709000 X-PLOR>evaluate ($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= 1703(MAXA= 36000) NBOND= 1676(MAXB= 36000) NTHETA= 2964(MAXT= 36000) NGRP= 142(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= 2351(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 3180(MAXT= 36000) NGRP= 358(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= 1769(MAXA= 36000) NBOND= 1720(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 164(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= 2417(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3202(MAXT= 36000) NGRP= 380(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= 1769(MAXA= 36000) NBOND= 1720(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 164(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= 2417(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3202(MAXT= 36000) NGRP= 380(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= 1769(MAXA= 36000) NBOND= 1720(MAXB= 36000) NTHETA= 2986(MAXT= 36000) NGRP= 164(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= 2417(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3202(MAXT= 36000) NGRP= 380(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= 1883(MAXA= 36000) NBOND= 1796(MAXB= 36000) NTHETA= 3024(MAXT= 36000) NGRP= 202(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= 2531(MAXA= 36000) NBOND= 2228(MAXB= 36000) NTHETA= 3240(MAXT= 36000) NGRP= 418(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= 2078(MAXA= 36000) NBOND= 1926(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 267(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= 2726(MAXA= 36000) NBOND= 2358(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 483(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= 2078(MAXA= 36000) NBOND= 1926(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 267(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= 2726(MAXA= 36000) NBOND= 2358(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 483(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= 2078(MAXA= 36000) NBOND= 1926(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 267(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= 2726(MAXA= 36000) NBOND= 2358(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 483(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= 2081(MAXA= 36000) NBOND= 1928(MAXB= 36000) NTHETA= 3090(MAXT= 36000) NGRP= 268(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= 2729(MAXA= 36000) NBOND= 2360(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 484(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= 2087(MAXA= 36000) NBOND= 1932(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 270(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= 2735(MAXA= 36000) NBOND= 2364(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 486(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= 2087(MAXA= 36000) NBOND= 1932(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 270(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= 2735(MAXA= 36000) NBOND= 2364(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 486(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= 2087(MAXA= 36000) NBOND= 1932(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 270(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= 2735(MAXA= 36000) NBOND= 2364(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 486(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= 2087(MAXA= 36000) NBOND= 1932(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 270(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= 2735(MAXA= 36000) NBOND= 2364(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 486(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= 2087(MAXA= 36000) NBOND= 1932(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 270(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= 2735(MAXA= 36000) NBOND= 2364(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 486(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= 2087(MAXA= 36000) NBOND= 1932(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 270(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= 2735(MAXA= 36000) NBOND= 2364(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 486(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= 2087(MAXA= 36000) NBOND= 1932(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 270(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= 2735(MAXA= 36000) NBOND= 2364(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 486(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= 2435(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 386(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= 3083(MAXA= 36000) NBOND= 2596(MAXB= 36000) NTHETA= 3424(MAXT= 36000) NGRP= 602(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= 2453(MAXA= 36000) NBOND= 2176(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3101(MAXA= 36000) NBOND= 2608(MAXB= 36000) NTHETA= 3430(MAXT= 36000) NGRP= 608(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= 2453(MAXA= 36000) NBOND= 2176(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3101(MAXA= 36000) NBOND= 2608(MAXB= 36000) NTHETA= 3430(MAXT= 36000) NGRP= 608(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= 2639(MAXA= 36000) NBOND= 2300(MAXB= 36000) NTHETA= 3276(MAXT= 36000) NGRP= 454(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= 3287(MAXA= 36000) NBOND= 2732(MAXB= 36000) NTHETA= 3492(MAXT= 36000) NGRP= 670(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= 2753(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 492(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= 3401(MAXA= 36000) NBOND= 2808(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 708(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= 2852(MAXA= 36000) NBOND= 2442(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 525(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= 3500(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 741(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= 2852(MAXA= 36000) NBOND= 2442(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 525(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= 3500(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 741(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= 2948(MAXA= 36000) NBOND= 2506(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3596(MAXA= 36000) NBOND= 2938(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 773(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= 3164(MAXA= 36000) NBOND= 2650(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 629(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= 3812(MAXA= 36000) NBOND= 3082(MAXB= 36000) NTHETA= 3667(MAXT= 36000) NGRP= 845(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= 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= 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= 3299(MAXA= 36000) NBOND= 2740(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 674(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= 3947(MAXA= 36000) NBOND= 3172(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 890(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= 3314(MAXA= 36000) NBOND= 2750(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 679(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= 3962(MAXA= 36000) NBOND= 3182(MAXB= 36000) NTHETA= 3717(MAXT= 36000) NGRP= 895(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= 3314(MAXA= 36000) NBOND= 2750(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 679(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= 3962(MAXA= 36000) NBOND= 3182(MAXB= 36000) NTHETA= 3717(MAXT= 36000) NGRP= 895(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= 3380(MAXA= 36000) NBOND= 2794(MAXB= 36000) NTHETA= 3523(MAXT= 36000) NGRP= 701(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= 4028(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3572(MAXA= 36000) NBOND= 2922(MAXB= 36000) NTHETA= 3587(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4220(MAXA= 36000) NBOND= 3354(MAXB= 36000) NTHETA= 3803(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3599(MAXA= 36000) NBOND= 2940(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 774(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4247(MAXA= 36000) NBOND= 3372(MAXB= 36000) NTHETA= 3812(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3599(MAXA= 36000) NBOND= 2940(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 774(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4247(MAXA= 36000) NBOND= 3372(MAXB= 36000) NTHETA= 3812(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3776(MAXA= 36000) NBOND= 3058(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4424(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 1049(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= 3854(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 859(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4502(MAXA= 36000) NBOND= 3542(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 1075(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= 4031(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 918(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= 4679(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 1134(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= 4031(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 918(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= 4679(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 1134(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= 4094(MAXA= 36000) NBOND= 3270(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 939(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= 4742(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4283(MAXA= 36000) NBOND= 3396(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4931(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 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= 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= 4490(MAXA= 36000) NBOND= 3534(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5138(MAXA= 36000) NBOND= 3966(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1287(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4496(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 1073(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= 5144(MAXA= 36000) NBOND= 3970(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1289(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= 4496(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 1073(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= 5144(MAXA= 36000) NBOND= 3970(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1289(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= 4499(MAXA= 36000) NBOND= 3540(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 1074(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= 5147(MAXA= 36000) NBOND= 3972(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1290(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= 4514(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 1079(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= 5162(MAXA= 36000) NBOND= 3982(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 1295(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= 4514(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 1079(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= 5162(MAXA= 36000) NBOND= 3982(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 1295(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= 4514(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 1079(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= 5162(MAXA= 36000) NBOND= 3982(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 1295(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= 4520(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5168(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4119(MAXT= 36000) NGRP= 1297(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= 4685(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 1136(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= 5333(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 1352(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= 4739(MAXA= 36000) NBOND= 3700(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1154(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= 5387(MAXA= 36000) NBOND= 4132(MAXB= 36000) NTHETA= 4192(MAXT= 36000) NGRP= 1370(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= 4739(MAXA= 36000) NBOND= 3700(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1154(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= 5387(MAXA= 36000) NBOND= 4132(MAXB= 36000) NTHETA= 4192(MAXT= 36000) NGRP= 1370(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= 4739(MAXA= 36000) NBOND= 3700(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1154(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= 5387(MAXA= 36000) NBOND= 4132(MAXB= 36000) NTHETA= 4192(MAXT= 36000) NGRP= 1370(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4853(MAXA= 36000) NBOND= 3776(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5501(MAXA= 36000) NBOND= 4208(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4907(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1210(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= 5555(MAXA= 36000) NBOND= 4244(MAXB= 36000) NTHETA= 4248(MAXT= 36000) NGRP= 1426(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= 4907(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1210(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= 5555(MAXA= 36000) NBOND= 4244(MAXB= 36000) NTHETA= 4248(MAXT= 36000) NGRP= 1426(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= 4907(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1210(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= 5555(MAXA= 36000) NBOND= 4244(MAXB= 36000) NTHETA= 4248(MAXT= 36000) NGRP= 1426(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= 4907(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1210(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= 5555(MAXA= 36000) NBOND= 4244(MAXB= 36000) NTHETA= 4248(MAXT= 36000) NGRP= 1426(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= 4907(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1210(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= 5555(MAXA= 36000) NBOND= 4244(MAXB= 36000) NTHETA= 4248(MAXT= 36000) NGRP= 1426(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= 4907(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1210(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= 4907(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1210(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 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 3 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN: 2 atoms have been selected out of 4907 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 4907 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4907 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 4907 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4907 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4907 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4907 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3321 atoms have been selected out of 4907 SELRPN: 3321 atoms have been selected out of 4907 SELRPN: 3321 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4907 SELRPN: 1586 atoms have been selected out of 4907 SELRPN: 1586 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9963 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12316 exclusions, 4145 interactions(1-4) and 8171 GB exclusions NBONDS: found 464296 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9228.897 grad(E)=14.831 E(BOND)=180.603 E(ANGL)=126.497 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1006.008 E(ELEC)=-11299.585 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9316.838 grad(E)=13.614 E(BOND)=185.578 E(ANGL)=133.513 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=997.831 E(ELEC)=-11391.340 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9437.086 grad(E)=13.170 E(BOND)=267.999 E(ANGL)=247.030 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=973.152 E(ELEC)=-11682.847 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9585.844 grad(E)=12.217 E(BOND)=385.005 E(ANGL)=175.324 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=952.424 E(ELEC)=-11856.178 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9643.071 grad(E)=12.474 E(BOND)=581.033 E(ANGL)=134.977 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=931.611 E(ELEC)=-12048.272 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9836.797 grad(E)=12.161 E(BOND)=613.860 E(ANGL)=136.548 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=934.137 E(ELEC)=-12278.922 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9977.848 grad(E)=13.526 E(BOND)=890.260 E(ANGL)=153.697 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=951.859 E(ELEC)=-12731.244 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0012 ----------------------- | Etotal =-10167.776 grad(E)=18.470 E(BOND)=1350.317 E(ANGL)=309.537 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=980.024 E(ELEC)=-13565.234 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-10229.638 grad(E)=15.456 E(BOND)=1154.152 E(ANGL)=204.227 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=962.048 E(ELEC)=-13307.644 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-10569.229 grad(E)=12.920 E(BOND)=912.233 E(ANGL)=139.320 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=975.648 E(ELEC)=-13354.010 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-10674.523 grad(E)=13.606 E(BOND)=796.780 E(ANGL)=153.450 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1001.424 E(ELEC)=-13383.758 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-10837.333 grad(E)=13.612 E(BOND)=509.639 E(ANGL)=227.626 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1021.619 E(ELEC)=-13353.797 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10850.568 grad(E)=12.637 E(BOND)=558.392 E(ANGL)=177.476 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1016.510 E(ELEC)=-13360.527 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10938.079 grad(E)=12.002 E(BOND)=374.652 E(ANGL)=178.844 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1036.674 E(ELEC)=-13285.829 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10938.211 grad(E)=11.963 E(BOND)=380.059 E(ANGL)=176.862 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1035.884 E(ELEC)=-13288.596 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-10982.189 grad(E)=11.921 E(BOND)=316.321 E(ANGL)=147.395 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1030.954 E(ELEC)=-13234.438 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-10985.894 grad(E)=12.238 E(BOND)=296.726 E(ANGL)=144.091 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1029.338 E(ELEC)=-13213.629 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-11075.809 grad(E)=12.123 E(BOND)=315.551 E(ANGL)=143.135 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1013.326 E(ELEC)=-13305.401 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0028 ----------------------- | Etotal =-11263.376 grad(E)=15.534 E(BOND)=698.232 E(ANGL)=283.604 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=969.213 E(ELEC)=-13972.005 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0008 ----------------------- | Etotal =-11323.032 grad(E)=13.127 E(BOND)=528.644 E(ANGL)=192.391 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=969.933 E(ELEC)=-13771.580 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-11240.020 grad(E)=16.615 E(BOND)=1091.940 E(ANGL)=276.270 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=982.492 E(ELEC)=-14348.301 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11441.255 grad(E)=12.516 E(BOND)=684.992 E(ANGL)=162.395 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=964.835 E(ELEC)=-14011.056 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11534.148 grad(E)=12.051 E(BOND)=606.965 E(ANGL)=142.362 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=976.084 E(ELEC)=-14017.138 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11535.865 grad(E)=12.219 E(BOND)=600.116 E(ANGL)=146.304 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=978.174 E(ELEC)=-14018.039 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11599.050 grad(E)=12.032 E(BOND)=505.281 E(ANGL)=146.581 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=989.929 E(ELEC)=-13998.420 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11599.172 grad(E)=11.989 E(BOND)=507.517 E(ANGL)=145.590 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=989.381 E(ELEC)=-13999.240 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464486 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-11654.015 grad(E)=11.724 E(BOND)=412.851 E(ANGL)=153.914 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=980.265 E(ELEC)=-13958.624 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-11659.787 grad(E)=11.858 E(BOND)=382.937 E(ANGL)=163.812 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=976.504 E(ELEC)=-13940.619 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-11699.786 grad(E)=12.211 E(BOND)=372.010 E(ANGL)=175.315 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=968.237 E(ELEC)=-13972.928 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11700.394 grad(E)=12.062 E(BOND)=371.306 E(ANGL)=171.071 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=969.058 E(ELEC)=-13969.409 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-11768.231 grad(E)=11.869 E(BOND)=390.819 E(ANGL)=165.474 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=966.830 E(ELEC)=-14048.933 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0009 ----------------------- | Etotal =-11824.840 grad(E)=12.513 E(BOND)=475.016 E(ANGL)=191.727 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=967.138 E(ELEC)=-14216.301 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-11926.459 grad(E)=12.715 E(BOND)=569.235 E(ANGL)=158.263 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1001.346 E(ELEC)=-14412.882 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-11929.446 grad(E)=12.378 E(BOND)=546.296 E(ANGL)=155.612 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=995.293 E(ELEC)=-14384.227 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12050.579 grad(E)=11.998 E(BOND)=499.817 E(ANGL)=160.758 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1040.546 E(ELEC)=-14509.280 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12051.947 grad(E)=12.164 E(BOND)=502.688 E(ANGL)=165.296 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1046.860 E(ELEC)=-14524.372 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-12123.577 grad(E)=11.890 E(BOND)=503.103 E(ANGL)=148.628 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1075.565 E(ELEC)=-14608.453 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12123.777 grad(E)=11.855 E(BOND)=501.165 E(ANGL)=147.737 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1073.928 E(ELEC)=-14604.187 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12159.684 grad(E)=11.967 E(BOND)=520.977 E(ANGL)=161.589 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1078.828 E(ELEC)=-14678.657 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-12160.266 grad(E)=11.864 E(BOND)=516.511 E(ANGL)=157.738 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1078.197 E(ELEC)=-14670.291 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4907 X-PLOR> vector do (refx=x) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refy=y) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refz=z) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1886 atoms have been selected out of 4907 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4907 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4907 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4907 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4907 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4907 SELRPN: 0 atoms have been selected out of 4907 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14721 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12316 exclusions, 4145 interactions(1-4) and 8171 GB exclusions NBONDS: found 464883 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 =-12160.266 grad(E)=11.864 E(BOND)=516.511 E(ANGL)=157.738 | | E(DIHE)=696.306 E(IMPR)=32.694 E(VDW )=1078.197 E(ELEC)=-14670.291 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=27.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12171.979 grad(E)=11.563 E(BOND)=507.219 E(ANGL)=156.676 | | E(DIHE)=696.259 E(IMPR)=32.656 E(VDW )=1076.950 E(ELEC)=-14670.225 | | E(HARM)=0.001 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=27.718 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-12263.836 grad(E)=8.953 E(BOND)=435.745 E(ANGL)=148.252 | | E(DIHE)=695.833 E(IMPR)=32.353 E(VDW )=1065.880 E(ELEC)=-14669.622 | | E(HARM)=0.051 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=27.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12393.544 grad(E)=5.353 E(BOND)=354.833 E(ANGL)=135.022 | | E(DIHE)=694.476 E(IMPR)=31.920 E(VDW )=1031.576 E(ELEC)=-14667.599 | | E(HARM)=0.790 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=25.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12469.149 grad(E)=3.899 E(BOND)=323.252 E(ANGL)=133.584 | | E(DIHE)=693.289 E(IMPR)=30.423 E(VDW )=1002.186 E(ELEC)=-14676.157 | | E(HARM)=1.190 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=22.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-12510.879 grad(E)=5.616 E(BOND)=331.901 E(ANGL)=139.469 | | E(DIHE)=691.549 E(IMPR)=29.026 E(VDW )=962.955 E(ELEC)=-14688.570 | | E(HARM)=2.404 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=19.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12651.444 grad(E)=4.409 E(BOND)=309.052 E(ANGL)=140.604 | | E(DIHE)=688.117 E(IMPR)=35.903 E(VDW )=887.978 E(ELEC)=-14735.892 | | E(HARM)=6.849 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=12.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-12657.071 grad(E)=5.396 E(BOND)=321.372 E(ANGL)=147.356 | | E(DIHE)=687.297 E(IMPR)=37.795 E(VDW )=872.566 E(ELEC)=-14747.348 | | E(HARM)=8.473 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=11.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12754.321 grad(E)=5.910 E(BOND)=340.374 E(ANGL)=172.198 | | E(DIHE)=681.568 E(IMPR)=43.913 E(VDW )=795.402 E(ELEC)=-14821.000 | | E(HARM)=20.476 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=6.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12761.428 grad(E)=4.623 E(BOND)=317.417 E(ANGL)=162.545 | | E(DIHE)=682.686 E(IMPR)=42.417 E(VDW )=809.172 E(ELEC)=-14805.966 | | E(HARM)=17.439 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=7.546 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12843.995 grad(E)=4.170 E(BOND)=313.501 E(ANGL)=169.286 | | E(DIHE)=680.144 E(IMPR)=46.585 E(VDW )=779.327 E(ELEC)=-14868.610 | | E(HARM)=25.732 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=6.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12845.718 grad(E)=4.722 E(BOND)=321.525 E(ANGL)=172.430 | | E(DIHE)=679.755 E(IMPR)=47.418 E(VDW )=774.899 E(ELEC)=-14878.974 | | E(HARM)=27.369 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=6.746 | | 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= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12919.014 grad(E)=4.173 E(BOND)=347.434 E(ANGL)=177.928 | | E(DIHE)=677.865 E(IMPR)=51.567 E(VDW )=751.901 E(ELEC)=-14974.526 | | E(HARM)=39.937 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=7.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12920.181 grad(E)=3.786 E(BOND)=337.195 E(ANGL)=176.152 | | E(DIHE)=678.057 E(IMPR)=51.007 E(VDW )=754.182 E(ELEC)=-14963.949 | | E(HARM)=38.354 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=6.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12963.284 grad(E)=4.195 E(BOND)=338.102 E(ANGL)=167.776 | | E(DIHE)=676.598 E(IMPR)=54.662 E(VDW )=740.633 E(ELEC)=-14995.172 | | E(HARM)=46.165 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=6.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12965.152 grad(E)=3.431 E(BOND)=330.900 E(ANGL)=167.482 | | E(DIHE)=676.839 E(IMPR)=53.996 E(VDW )=742.784 E(ELEC)=-14989.902 | | E(HARM)=44.738 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=6.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-13017.375 grad(E)=2.591 E(BOND)=321.477 E(ANGL)=163.136 | | E(DIHE)=676.090 E(IMPR)=56.400 E(VDW )=735.521 E(ELEC)=-15030.816 | | E(HARM)=52.939 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-13028.714 grad(E)=3.677 E(BOND)=333.234 E(ANGL)=165.199 | | E(DIHE)=675.578 E(IMPR)=58.454 E(VDW )=731.294 E(ELEC)=-15060.535 | | E(HARM)=59.782 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=7.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-13094.272 grad(E)=3.692 E(BOND)=324.076 E(ANGL)=167.923 | | E(DIHE)=674.568 E(IMPR)=64.226 E(VDW )=720.378 E(ELEC)=-15134.651 | | E(HARM)=78.326 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=8.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-13094.327 grad(E)=3.802 E(BOND)=325.028 E(ANGL)=168.465 | | E(DIHE)=674.540 E(IMPR)=64.424 E(VDW )=720.126 E(ELEC)=-15136.863 | | E(HARM)=78.951 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=8.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13137.882 grad(E)=4.272 E(BOND)=334.879 E(ANGL)=193.370 | | E(DIHE)=671.953 E(IMPR)=68.187 E(VDW )=705.900 E(ELEC)=-15233.575 | | E(HARM)=108.849 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=10.352 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-13143.360 grad(E)=3.113 E(BOND)=321.087 E(ANGL)=184.003 | | E(DIHE)=672.580 E(IMPR)=67.032 E(VDW )=708.835 E(ELEC)=-15209.409 | | E(HARM)=100.672 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=9.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13181.426 grad(E)=2.736 E(BOND)=312.811 E(ANGL)=191.480 | | E(DIHE)=671.289 E(IMPR)=70.443 E(VDW )=705.155 E(ELEC)=-15261.509 | | E(HARM)=117.047 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=10.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-13182.336 grad(E)=3.169 E(BOND)=315.867 E(ANGL)=193.688 | | E(DIHE)=671.064 E(IMPR)=71.110 E(VDW )=704.655 E(ELEC)=-15270.878 | | E(HARM)=120.206 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=10.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13235.042 grad(E)=2.573 E(BOND)=307.207 E(ANGL)=191.903 | | E(DIHE)=669.708 E(IMPR)=71.088 E(VDW )=702.925 E(ELEC)=-15325.904 | | E(HARM)=136.514 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=10.007 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-13242.586 grad(E)=3.690 E(BOND)=316.999 E(ANGL)=195.478 | | E(DIHE)=669.015 E(IMPR)=71.328 E(VDW )=702.719 E(ELEC)=-15356.059 | | E(HARM)=146.392 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=9.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13298.829 grad(E)=3.972 E(BOND)=322.276 E(ANGL)=217.722 | | E(DIHE)=666.267 E(IMPR)=73.832 E(VDW )=704.050 E(ELEC)=-15481.075 | | E(HARM)=186.235 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=9.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13299.218 grad(E)=3.683 E(BOND)=318.815 E(ANGL)=215.028 | | E(DIHE)=666.467 E(IMPR)=73.580 E(VDW )=703.736 E(ELEC)=-15471.487 | | E(HARM)=182.905 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=9.777 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13340.802 grad(E)=3.534 E(BOND)=333.539 E(ANGL)=232.572 | | E(DIHE)=663.987 E(IMPR)=76.728 E(VDW )=706.892 E(ELEC)=-15593.950 | | E(HARM)=227.608 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=10.348 | | 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= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13342.768 grad(E)=2.984 E(BOND)=324.383 E(ANGL)=227.880 | | E(DIHE)=664.401 E(IMPR)=76.093 E(VDW )=705.978 E(ELEC)=-15572.465 | | E(HARM)=219.259 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=10.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13379.506 grad(E)=2.540 E(BOND)=325.295 E(ANGL)=226.211 | | E(DIHE)=663.514 E(IMPR)=75.606 E(VDW )=705.951 E(ELEC)=-15623.802 | | E(HARM)=236.622 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=10.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-13380.564 grad(E)=2.995 E(BOND)=330.707 E(ANGL)=226.548 | | E(DIHE)=663.345 E(IMPR)=75.537 E(VDW )=706.054 E(ELEC)=-15634.113 | | E(HARM)=240.280 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=10.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13421.543 grad(E)=3.104 E(BOND)=343.482 E(ANGL)=226.420 | | E(DIHE)=662.011 E(IMPR)=74.512 E(VDW )=706.861 E(ELEC)=-15706.005 | | E(HARM)=259.969 E(CDIH)=0.968 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13421.818 grad(E)=3.375 E(BOND)=347.149 E(ANGL)=227.018 | | E(DIHE)=661.897 E(IMPR)=74.444 E(VDW )=707.004 E(ELEC)=-15712.425 | | E(HARM)=261.836 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=10.252 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13472.379 grad(E)=2.736 E(BOND)=340.826 E(ANGL)=224.384 | | E(DIHE)=660.542 E(IMPR)=71.548 E(VDW )=709.777 E(ELEC)=-15774.588 | | E(HARM)=283.394 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=10.261 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13475.006 grad(E)=3.384 E(BOND)=347.096 E(ANGL)=226.283 | | E(DIHE)=660.179 E(IMPR)=70.817 E(VDW )=710.949 E(ELEC)=-15792.417 | | E(HARM)=290.107 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13520.598 grad(E)=3.539 E(BOND)=324.999 E(ANGL)=219.900 | | E(DIHE)=659.331 E(IMPR)=67.253 E(VDW )=719.959 E(ELEC)=-15834.252 | | E(HARM)=309.980 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=10.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-13521.505 grad(E)=3.071 E(BOND)=322.931 E(ANGL)=219.523 | | E(DIHE)=659.422 E(IMPR)=67.636 E(VDW )=718.669 E(ELEC)=-15829.120 | | E(HARM)=307.320 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=10.511 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13560.912 grad(E)=2.676 E(BOND)=313.060 E(ANGL)=221.443 | | E(DIHE)=658.555 E(IMPR)=64.308 E(VDW )=728.858 E(ELEC)=-15879.282 | | E(HARM)=320.176 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=10.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13560.942 grad(E)=2.750 E(BOND)=313.562 E(ANGL)=221.709 | | E(DIHE)=658.533 E(IMPR)=64.225 E(VDW )=729.174 E(ELEC)=-15880.690 | | E(HARM)=320.570 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=10.844 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14721 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13881.512 grad(E)=2.806 E(BOND)=313.562 E(ANGL)=221.709 | | E(DIHE)=658.533 E(IMPR)=64.225 E(VDW )=729.174 E(ELEC)=-15880.690 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=10.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13890.124 grad(E)=2.102 E(BOND)=309.398 E(ANGL)=219.143 | | E(DIHE)=658.508 E(IMPR)=64.279 E(VDW )=728.475 E(ELEC)=-15881.800 | | E(HARM)=0.006 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=10.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13899.516 grad(E)=2.009 E(BOND)=309.794 E(ANGL)=214.088 | | E(DIHE)=658.450 E(IMPR)=64.432 E(VDW )=726.693 E(ELEC)=-15884.690 | | E(HARM)=0.080 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=10.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13913.742 grad(E)=1.485 E(BOND)=313.749 E(ANGL)=209.453 | | E(DIHE)=658.247 E(IMPR)=64.850 E(VDW )=726.060 E(ELEC)=-15897.571 | | E(HARM)=0.180 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=10.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13919.685 grad(E)=2.205 E(BOND)=326.864 E(ANGL)=205.946 | | E(DIHE)=658.022 E(IMPR)=65.390 E(VDW )=725.408 E(ELEC)=-15912.843 | | E(HARM)=0.419 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=10.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13942.926 grad(E)=2.013 E(BOND)=336.926 E(ANGL)=201.812 | | E(DIHE)=657.404 E(IMPR)=66.504 E(VDW )=727.397 E(ELEC)=-15944.877 | | E(HARM)=1.260 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=9.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13943.472 grad(E)=2.341 E(BOND)=341.158 E(ANGL)=202.040 | | E(DIHE)=657.300 E(IMPR)=66.728 E(VDW )=727.811 E(ELEC)=-15950.610 | | E(HARM)=1.477 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=9.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13967.328 grad(E)=2.493 E(BOND)=335.675 E(ANGL)=200.975 | | E(DIHE)=656.290 E(IMPR)=68.370 E(VDW )=731.442 E(ELEC)=-15974.038 | | E(HARM)=3.482 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=9.372 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13967.328 grad(E)=2.494 E(BOND)=335.682 E(ANGL)=200.979 | | E(DIHE)=656.289 E(IMPR)=68.371 E(VDW )=731.445 E(ELEC)=-15974.053 | | E(HARM)=3.484 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=9.372 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13994.090 grad(E)=2.121 E(BOND)=326.076 E(ANGL)=207.115 | | E(DIHE)=655.274 E(IMPR)=70.216 E(VDW )=736.102 E(ELEC)=-16006.210 | | E(HARM)=6.517 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=9.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13994.495 grad(E)=2.381 E(BOND)=327.122 E(ANGL)=208.594 | | E(DIHE)=655.138 E(IMPR)=70.498 E(VDW )=736.821 E(ELEC)=-16010.696 | | E(HARM)=7.036 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=9.198 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-14024.834 grad(E)=2.345 E(BOND)=323.235 E(ANGL)=213.282 | | E(DIHE)=654.160 E(IMPR)=71.991 E(VDW )=740.610 E(ELEC)=-16049.622 | | E(HARM)=11.346 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=8.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-14026.524 grad(E)=2.961 E(BOND)=327.332 E(ANGL)=216.191 | | E(DIHE)=653.873 E(IMPR)=72.488 E(VDW )=741.924 E(ELEC)=-16061.310 | | E(HARM)=12.910 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=8.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-14060.731 grad(E)=2.610 E(BOND)=322.885 E(ANGL)=212.838 | | E(DIHE)=652.482 E(IMPR)=73.705 E(VDW )=747.582 E(ELEC)=-16101.108 | | E(HARM)=21.098 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=8.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14060.914 grad(E)=2.808 E(BOND)=324.326 E(ANGL)=213.065 | | E(DIHE)=652.374 E(IMPR)=73.816 E(VDW )=748.101 E(ELEC)=-16104.275 | | E(HARM)=21.855 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=8.698 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-14099.221 grad(E)=2.366 E(BOND)=324.337 E(ANGL)=212.394 | | E(DIHE)=651.205 E(IMPR)=74.433 E(VDW )=757.219 E(ELEC)=-16161.145 | | E(HARM)=32.253 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=8.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14101.340 grad(E)=2.963 E(BOND)=330.875 E(ANGL)=214.060 | | E(DIHE)=650.870 E(IMPR)=74.673 E(VDW )=760.293 E(ELEC)=-16178.286 | | E(HARM)=35.864 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-14135.305 grad(E)=3.261 E(BOND)=343.481 E(ANGL)=223.807 | | E(DIHE)=649.824 E(IMPR)=75.266 E(VDW )=777.984 E(ELEC)=-16271.009 | | E(HARM)=53.799 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=9.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-14136.241 grad(E)=2.781 E(BOND)=337.616 E(ANGL)=221.347 | | E(DIHE)=649.964 E(IMPR)=75.154 E(VDW )=775.241 E(ELEC)=-16257.828 | | E(HARM)=50.999 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=9.568 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-14171.038 grad(E)=2.497 E(BOND)=334.660 E(ANGL)=214.922 | | E(DIHE)=649.100 E(IMPR)=74.132 E(VDW )=789.620 E(ELEC)=-16310.145 | | E(HARM)=65.948 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=9.777 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14171.693 grad(E)=2.846 E(BOND)=337.574 E(ANGL)=214.799 | | E(DIHE)=648.971 E(IMPR)=73.999 E(VDW )=792.157 E(ELEC)=-16318.494 | | E(HARM)=68.538 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=9.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-14205.903 grad(E)=2.933 E(BOND)=350.147 E(ANGL)=211.911 | | E(DIHE)=648.000 E(IMPR)=72.650 E(VDW )=808.936 E(ELEC)=-16395.970 | | E(HARM)=87.656 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=9.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14205.950 grad(E)=2.829 E(BOND)=348.776 E(ANGL)=211.803 | | E(DIHE)=648.033 E(IMPR)=72.690 E(VDW )=808.273 E(ELEC)=-16393.179 | | E(HARM)=86.916 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=9.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14241.724 grad(E)=2.769 E(BOND)=357.527 E(ANGL)=210.402 | | E(DIHE)=647.393 E(IMPR)=70.975 E(VDW )=819.515 E(ELEC)=-16464.126 | | E(HARM)=106.030 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=9.501 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14241.912 grad(E)=2.966 E(BOND)=360.016 E(ANGL)=210.822 | | E(DIHE)=647.347 E(IMPR)=70.861 E(VDW )=820.480 E(ELEC)=-16469.708 | | E(HARM)=107.650 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=9.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14277.118 grad(E)=2.718 E(BOND)=346.938 E(ANGL)=208.925 | | E(DIHE)=646.611 E(IMPR)=69.233 E(VDW )=826.033 E(ELEC)=-16514.354 | | E(HARM)=129.202 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=9.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14277.138 grad(E)=2.656 E(BOND)=346.655 E(ANGL)=208.786 | | E(DIHE)=646.627 E(IMPR)=69.264 E(VDW )=825.889 E(ELEC)=-16513.311 | | E(HARM)=128.662 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=9.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14307.319 grad(E)=2.296 E(BOND)=333.726 E(ANGL)=216.581 | | E(DIHE)=645.804 E(IMPR)=68.351 E(VDW )=827.763 E(ELEC)=-16553.848 | | E(HARM)=144.766 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=8.620 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-14307.535 grad(E)=2.483 E(BOND)=334.367 E(ANGL)=217.802 | | E(DIHE)=645.731 E(IMPR)=68.289 E(VDW )=828.012 E(ELEC)=-16557.575 | | E(HARM)=146.337 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=8.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14327.486 grad(E)=2.803 E(BOND)=330.644 E(ANGL)=222.743 | | E(DIHE)=645.046 E(IMPR)=67.970 E(VDW )=830.498 E(ELEC)=-16594.052 | | E(HARM)=160.575 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=8.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14328.578 grad(E)=2.276 E(BOND)=327.657 E(ANGL)=221.101 | | E(DIHE)=645.171 E(IMPR)=67.999 E(VDW )=829.889 E(ELEC)=-16587.273 | | E(HARM)=157.812 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=8.368 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14351.455 grad(E)=1.999 E(BOND)=323.940 E(ANGL)=215.066 | | E(DIHE)=644.672 E(IMPR)=68.068 E(VDW )=830.451 E(ELEC)=-16609.510 | | E(HARM)=166.316 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=8.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-14354.417 grad(E)=2.667 E(BOND)=328.001 E(ANGL)=213.690 | | E(DIHE)=644.425 E(IMPR)=68.185 E(VDW )=831.084 E(ELEC)=-16620.907 | | E(HARM)=170.950 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=8.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14380.473 grad(E)=2.306 E(BOND)=341.180 E(ANGL)=214.643 | | E(DIHE)=643.316 E(IMPR)=68.549 E(VDW )=831.276 E(ELEC)=-16673.791 | | E(HARM)=183.820 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14380.474 grad(E)=2.321 E(BOND)=341.413 E(ANGL)=214.691 | | E(DIHE)=643.308 E(IMPR)=68.554 E(VDW )=831.284 E(ELEC)=-16674.189 | | E(HARM)=183.923 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=9.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14400.136 grad(E)=2.329 E(BOND)=348.065 E(ANGL)=214.763 | | E(DIHE)=642.590 E(IMPR)=68.988 E(VDW )=830.944 E(ELEC)=-16709.001 | | E(HARM)=192.540 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=10.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14400.160 grad(E)=2.401 E(BOND)=348.822 E(ANGL)=214.885 | | E(DIHE)=642.565 E(IMPR)=69.009 E(VDW )=830.948 E(ELEC)=-16710.260 | | E(HARM)=192.869 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=10.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14422.124 grad(E)=2.132 E(BOND)=347.759 E(ANGL)=213.513 | | E(DIHE)=641.737 E(IMPR)=69.789 E(VDW )=829.475 E(ELEC)=-16736.775 | | E(HARM)=201.017 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=10.643 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14422.481 grad(E)=2.369 E(BOND)=349.593 E(ANGL)=213.890 | | E(DIHE)=641.623 E(IMPR)=69.926 E(VDW )=829.337 E(ELEC)=-16740.647 | | E(HARM)=202.291 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=10.749 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14442.201 grad(E)=2.494 E(BOND)=348.186 E(ANGL)=221.146 | | E(DIHE)=640.203 E(IMPR)=71.358 E(VDW )=826.376 E(ELEC)=-16771.510 | | E(HARM)=210.296 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=10.942 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4907 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4907 atoms have been selected out of 4907 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1886 atoms have been selected out of 4907 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.85184 -20.52160 -14.30230 velocity [A/ps] : 0.00769 -0.01721 -0.00495 ang. mom. [amu A/ps] : 67311.65414 43053.44076-118869.53140 kin. ener. [Kcal/mol] : 0.11132 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.85184 -20.52160 -14.30230 velocity [A/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)=-13230.196 E(kin)=1422.301 temperature=97.240 | | Etotal =-14652.497 grad(E)=2.587 E(BOND)=348.186 E(ANGL)=221.146 | | E(DIHE)=640.203 E(IMPR)=71.358 E(VDW )=826.376 E(ELEC)=-16771.510 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=10.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11901.746 E(kin)=1304.951 temperature=89.217 | | Etotal =-13206.697 grad(E)=15.990 E(BOND)=750.171 E(ANGL)=569.649 | | E(DIHE)=635.502 E(IMPR)=86.957 E(VDW )=816.337 E(ELEC)=-16571.129 | | E(HARM)=491.125 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=12.253 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12390.221 E(kin)=1249.175 temperature=85.404 | | Etotal =-13639.396 grad(E)=13.269 E(BOND)=608.526 E(ANGL)=459.145 | | E(DIHE)=637.652 E(IMPR)=79.472 E(VDW )=865.057 E(ELEC)=-16681.777 | | E(HARM)=376.342 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=13.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=421.139 E(kin)=150.033 temperature=10.257 | | Etotal =339.233 grad(E)=2.350 E(BOND)=78.337 E(ANGL)=78.494 | | E(DIHE)=1.711 E(IMPR)=4.204 E(VDW )=29.141 E(ELEC)=66.674 | | E(HARM)=170.694 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=1.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12077.275 E(kin)=1486.442 temperature=101.625 | | Etotal =-13563.717 grad(E)=15.328 E(BOND)=611.213 E(ANGL)=558.002 | | E(DIHE)=636.729 E(IMPR)=92.043 E(VDW )=903.233 E(ELEC)=-16843.113 | | E(HARM)=461.213 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=14.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11970.307 E(kin)=1498.354 temperature=102.440 | | Etotal =-13468.661 grad(E)=14.405 E(BOND)=641.935 E(ANGL)=527.471 | | E(DIHE)=635.959 E(IMPR)=92.035 E(VDW )=850.333 E(ELEC)=-16745.334 | | E(HARM)=510.170 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=15.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.190 E(kin)=100.361 temperature=6.861 | | Etotal =113.486 grad(E)=1.626 E(BOND)=68.894 E(ANGL)=53.932 | | E(DIHE)=1.347 E(IMPR)=2.217 E(VDW )=35.183 E(ELEC)=95.389 | | E(HARM)=32.251 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=1.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12180.264 E(kin)=1373.765 temperature=93.922 | | Etotal =-13554.029 grad(E)=13.837 E(BOND)=625.230 E(ANGL)=493.308 | | E(DIHE)=636.806 E(IMPR)=85.753 E(VDW )=857.695 E(ELEC)=-16713.555 | | E(HARM)=443.256 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=14.763 | | 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 100 steps ----------------------- | E(kin)+E(total)=366.448 E(kin)=178.364 temperature=12.194 | | Etotal =266.958 grad(E)=2.099 E(BOND)=75.635 E(ANGL)=75.512 | | E(DIHE)=1.757 E(IMPR)=7.124 E(VDW )=33.132 E(ELEC)=88.216 | | E(HARM)=139.878 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=1.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12086.901 E(kin)=1523.522 temperature=104.160 | | Etotal =-13610.422 grad(E)=13.068 E(BOND)=615.914 E(ANGL)=440.041 | | E(DIHE)=641.202 E(IMPR)=82.651 E(VDW )=829.688 E(ELEC)=-16687.687 | | E(HARM)=449.430 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=16.824 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12101.273 E(kin)=1465.395 temperature=100.186 | | Etotal =-13566.668 grad(E)=13.979 E(BOND)=628.454 E(ANGL)=491.523 | | E(DIHE)=639.439 E(IMPR)=85.769 E(VDW )=862.150 E(ELEC)=-16736.031 | | E(HARM)=443.716 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=15.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.068 E(kin)=83.201 temperature=5.688 | | Etotal =80.330 grad(E)=1.367 E(BOND)=60.348 E(ANGL)=39.119 | | E(DIHE)=2.140 E(IMPR)=2.598 E(VDW )=19.061 E(ELEC)=42.109 | | E(HARM)=4.508 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12153.934 E(kin)=1404.308 temperature=96.010 | | Etotal =-13558.242 grad(E)=13.884 E(BOND)=626.305 E(ANGL)=492.713 | | E(DIHE)=637.683 E(IMPR)=85.759 E(VDW )=859.180 E(ELEC)=-16721.047 | | E(HARM)=443.409 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=15.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=301.606 E(kin)=159.318 temperature=10.892 | | Etotal =222.930 grad(E)=1.888 E(BOND)=70.923 E(ANGL)=65.667 | | E(DIHE)=2.264 E(IMPR)=6.007 E(VDW )=29.280 E(ELEC)=76.755 | | E(HARM)=114.239 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=1.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12187.748 E(kin)=1396.538 temperature=95.479 | | Etotal =-13584.286 grad(E)=14.234 E(BOND)=629.606 E(ANGL)=478.066 | | E(DIHE)=639.109 E(IMPR)=84.306 E(VDW )=854.575 E(ELEC)=-16736.955 | | E(HARM)=453.162 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=12.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12151.520 E(kin)=1477.913 temperature=101.042 | | Etotal =-13629.433 grad(E)=13.932 E(BOND)=613.504 E(ANGL)=470.405 | | E(DIHE)=641.094 E(IMPR)=85.238 E(VDW )=826.839 E(ELEC)=-16720.176 | | E(HARM)=437.637 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=13.434 | | 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)=29.088 E(kin)=57.007 temperature=3.897 | | Etotal =55.976 grad(E)=0.747 E(BOND)=44.068 E(ANGL)=24.897 | | E(DIHE)=1.349 E(IMPR)=1.462 E(VDW )=7.913 E(ELEC)=25.058 | | E(HARM)=7.211 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=1.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12153.330 E(kin)=1422.709 temperature=97.268 | | Etotal =-13576.040 grad(E)=13.896 E(BOND)=623.105 E(ANGL)=487.136 | | E(DIHE)=638.536 E(IMPR)=85.629 E(VDW )=851.095 E(ELEC)=-16720.829 | | E(HARM)=441.966 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=14.680 | | 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)=261.605 E(kin)=144.447 temperature=9.876 | | Etotal =197.502 grad(E)=1.677 E(BOND)=65.488 E(ANGL)=59.012 | | E(DIHE)=2.546 E(IMPR)=5.258 E(VDW )=29.236 E(ELEC)=67.644 | | E(HARM)=99.031 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=1.993 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.85289 -20.52212 -14.29861 velocity [A/ps] : -0.01881 0.00155 0.00081 ang. mom. [amu A/ps] : 85717.78923 100008.77596 -96810.32880 kin. ener. [Kcal/mol] : 0.10468 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: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1886 atoms have been selected out of 4907 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.85289 -20.52212 -14.29861 velocity [A/ps] : 0.02933 0.02177 0.01668 ang. mom. [amu A/ps] : 18950.76226 29869.58372 109431.59799 kin. ener. [Kcal/mol] : 0.47269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.85289 -20.52212 -14.29861 velocity [A/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)=-11091.449 E(kin)=2945.999 temperature=201.412 | | Etotal =-14037.448 grad(E)=13.959 E(BOND)=629.606 E(ANGL)=478.066 | | E(DIHE)=639.109 E(IMPR)=84.306 E(VDW )=854.575 E(ELEC)=-16736.955 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=12.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9133.253 E(kin)=2759.347 temperature=188.651 | | Etotal =-11892.600 grad(E)=22.849 E(BOND)=1204.805 E(ANGL)=873.954 | | E(DIHE)=634.485 E(IMPR)=94.072 E(VDW )=782.723 E(ELEC)=-16409.162 | | E(HARM)=897.874 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=25.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9913.230 E(kin)=2604.285 temperature=178.050 | | Etotal =-12517.514 grad(E)=20.708 E(BOND)=1025.460 E(ANGL)=753.449 | | E(DIHE)=635.611 E(IMPR)=93.214 E(VDW )=861.695 E(ELEC)=-16608.040 | | E(HARM)=701.305 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=16.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=637.288 E(kin)=182.079 temperature=12.448 | | Etotal =538.195 grad(E)=1.790 E(BOND)=109.663 E(ANGL)=91.929 | | E(DIHE)=1.634 E(IMPR)=4.705 E(VDW )=61.395 E(ELEC)=131.368 | | E(HARM)=306.821 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=3.478 | | 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 467361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9222.844 E(kin)=2914.306 temperature=199.245 | | Etotal =-12137.150 grad(E)=22.831 E(BOND)=1098.506 E(ANGL)=912.990 | | E(DIHE)=636.674 E(IMPR)=102.207 E(VDW )=948.190 E(ELEC)=-16656.352 | | E(HARM)=797.163 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=20.344 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9150.739 E(kin)=2945.519 temperature=201.379 | | Etotal =-12096.258 grad(E)=22.224 E(BOND)=1127.944 E(ANGL)=856.098 | | E(DIHE)=634.589 E(IMPR)=98.783 E(VDW )=887.750 E(ELEC)=-16559.585 | | E(HARM)=833.470 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=20.399 | | 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)=40.387 E(kin)=102.821 temperature=7.030 | | Etotal =107.684 grad(E)=0.941 E(BOND)=80.234 E(ANGL)=48.060 | | E(DIHE)=1.186 E(IMPR)=3.899 E(VDW )=40.795 E(ELEC)=71.731 | | E(HARM)=25.706 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=3.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9531.984 E(kin)=2774.902 temperature=189.715 | | Etotal =-12306.886 grad(E)=21.466 E(BOND)=1076.702 E(ANGL)=804.774 | | E(DIHE)=635.100 E(IMPR)=95.999 E(VDW )=874.722 E(ELEC)=-16583.813 | | E(HARM)=767.387 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=18.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=590.958 E(kin)=225.771 temperature=15.436 | | Etotal =441.576 grad(E)=1.619 E(BOND)=108.892 E(ANGL)=89.524 | | E(DIHE)=1.516 E(IMPR)=5.140 E(VDW )=53.726 E(ELEC)=108.575 | | E(HARM)=227.523 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9200.795 E(kin)=2965.915 temperature=202.774 | | Etotal =-12166.711 grad(E)=21.778 E(BOND)=1104.268 E(ANGL)=801.175 | | E(DIHE)=645.987 E(IMPR)=91.811 E(VDW )=852.044 E(ELEC)=-16505.345 | | E(HARM)=817.433 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=23.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9221.490 E(kin)=2922.194 temperature=199.785 | | Etotal =-12143.684 grad(E)=22.068 E(BOND)=1115.399 E(ANGL)=844.915 | | E(DIHE)=643.145 E(IMPR)=95.014 E(VDW )=904.260 E(ELEC)=-16570.587 | | E(HARM)=800.668 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=19.755 | | 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)=13.273 E(kin)=79.968 temperature=5.467 | | Etotal =77.422 grad(E)=0.786 E(BOND)=69.844 E(ANGL)=35.430 | | E(DIHE)=3.331 E(IMPR)=2.347 E(VDW )=45.007 E(ELEC)=54.374 | | E(HARM)=11.040 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=2.608 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9428.486 E(kin)=2823.999 temperature=193.071 | | Etotal =-12252.485 grad(E)=21.666 E(BOND)=1089.601 E(ANGL)=818.154 | | E(DIHE)=637.782 E(IMPR)=95.670 E(VDW )=884.568 E(ELEC)=-16579.404 | | E(HARM)=778.481 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=18.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=504.285 E(kin)=202.323 temperature=13.832 | | Etotal =371.362 grad(E)=1.426 E(BOND)=99.317 E(ANGL)=78.228 | | E(DIHE)=4.429 E(IMPR)=4.435 E(VDW )=52.853 E(ELEC)=94.251 | | E(HARM)=186.542 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9293.706 E(kin)=2981.000 temperature=203.805 | | Etotal =-12274.706 grad(E)=21.307 E(BOND)=1073.090 E(ANGL)=763.534 | | E(DIHE)=652.816 E(IMPR)=88.623 E(VDW )=886.705 E(ELEC)=-16530.045 | | E(HARM)=767.197 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=19.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9253.775 E(kin)=2941.351 temperature=201.094 | | Etotal =-12195.126 grad(E)=21.996 E(BOND)=1109.766 E(ANGL)=815.008 | | E(DIHE)=648.219 E(IMPR)=89.128 E(VDW )=876.645 E(ELEC)=-16551.242 | | E(HARM)=793.410 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=20.174 | | 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)=28.227 E(kin)=58.850 temperature=4.023 | | Etotal =60.809 grad(E)=0.553 E(BOND)=54.729 E(ANGL)=26.511 | | E(DIHE)=1.901 E(IMPR)=2.073 E(VDW )=13.734 E(ELEC)=39.425 | | E(HARM)=11.467 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=1.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9384.808 E(kin)=2853.337 temperature=195.077 | | Etotal =-12238.146 grad(E)=21.749 E(BOND)=1094.642 E(ANGL)=817.368 | | E(DIHE)=640.391 E(IMPR)=94.035 E(VDW )=882.587 E(ELEC)=-16572.363 | | E(HARM)=782.213 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=19.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=443.452 E(kin)=184.794 temperature=12.634 | | Etotal =323.996 grad(E)=1.273 E(BOND)=90.680 E(ANGL)=69.045 | | E(DIHE)=6.003 E(IMPR)=4.883 E(VDW )=46.411 E(ELEC)=84.852 | | E(HARM)=161.781 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84956 -20.52101 -14.30236 velocity [A/ps] : -0.03281 -0.00536 0.01761 ang. mom. [amu A/ps] : -21042.75182 49136.70356 -53642.80413 kin. ener. [Kcal/mol] : 0.41486 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: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1886 atoms have been selected out of 4907 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84956 -20.52101 -14.30236 velocity [A/ps] : -0.04358 0.02464 -0.02407 ang. mom. [amu A/ps] : 183441.02521 341.83864 247792.19600 kin. ener. [Kcal/mol] : 0.90484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84956 -20.52101 -14.30236 velocity [A/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)=-8597.735 E(kin)=4444.168 temperature=303.839 | | Etotal =-13041.903 grad(E)=20.933 E(BOND)=1073.090 E(ANGL)=763.534 | | E(DIHE)=652.816 E(IMPR)=88.623 E(VDW )=886.705 E(ELEC)=-16530.045 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=19.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6225.455 E(kin)=4246.059 temperature=290.295 | | Etotal =-10471.514 grad(E)=29.146 E(BOND)=1728.140 E(ANGL)=1152.918 | | E(DIHE)=651.995 E(IMPR)=103.589 E(VDW )=773.517 E(ELEC)=-16117.122 | | E(HARM)=1204.199 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=24.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7173.936 E(kin)=3999.784 temperature=273.457 | | Etotal =-11173.720 grad(E)=26.906 E(BOND)=1508.357 E(ANGL)=1063.662 | | E(DIHE)=654.495 E(IMPR)=92.549 E(VDW )=864.586 E(ELEC)=-16358.878 | | E(HARM)=976.015 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=20.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=800.145 E(kin)=226.254 temperature=15.469 | | Etotal =684.007 grad(E)=1.682 E(BOND)=131.717 E(ANGL)=97.104 | | E(DIHE)=3.293 E(IMPR)=4.702 E(VDW )=58.432 E(ELEC)=155.299 | | E(HARM)=423.920 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6260.247 E(kin)=4336.750 temperature=296.495 | | Etotal =-10596.997 grad(E)=29.526 E(BOND)=1704.196 E(ANGL)=1211.100 | | E(DIHE)=665.129 E(IMPR)=108.224 E(VDW )=983.227 E(ELEC)=-16454.611 | | E(HARM)=1154.550 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=27.637 | | 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)=-6228.361 E(kin)=4396.932 temperature=300.610 | | Etotal =-10625.293 grad(E)=28.515 E(BOND)=1651.713 E(ANGL)=1175.531 | | E(DIHE)=661.524 E(IMPR)=103.463 E(VDW )=867.909 E(ELEC)=-16247.815 | | E(HARM)=1133.638 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=23.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.716 E(kin)=95.780 temperature=6.548 | | Etotal =95.778 grad(E)=0.888 E(BOND)=88.807 E(ANGL)=54.581 | | E(DIHE)=3.927 E(IMPR)=2.158 E(VDW )=57.185 E(ELEC)=118.291 | | E(HARM)=22.408 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=2.054 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6701.149 E(kin)=4198.358 temperature=287.033 | | Etotal =-10899.506 grad(E)=27.711 E(BOND)=1580.035 E(ANGL)=1119.597 | | E(DIHE)=658.010 E(IMPR)=98.006 E(VDW )=866.248 E(ELEC)=-16303.346 | | E(HARM)=1054.827 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=22.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=737.454 E(kin)=263.845 temperature=18.039 | | Etotal =560.100 grad(E)=1.567 E(BOND)=133.250 E(ANGL)=96.606 | | E(DIHE)=5.048 E(IMPR)=6.570 E(VDW )=57.836 E(ELEC)=148.792 | | E(HARM)=310.349 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=3.222 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6221.642 E(kin)=4355.531 temperature=297.779 | | Etotal =-10577.173 grad(E)=28.672 E(BOND)=1616.755 E(ANGL)=1181.131 | | E(DIHE)=666.011 E(IMPR)=113.410 E(VDW )=868.387 E(ELEC)=-16184.023 | | E(HARM)=1128.157 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=26.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6250.015 E(kin)=4381.441 temperature=299.550 | | Etotal =-10631.456 grad(E)=28.458 E(BOND)=1637.847 E(ANGL)=1180.373 | | E(DIHE)=660.148 E(IMPR)=109.543 E(VDW )=931.243 E(ELEC)=-16331.891 | | E(HARM)=1150.858 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=23.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.686 E(kin)=77.295 temperature=5.284 | | Etotal =78.847 grad(E)=0.722 E(BOND)=75.159 E(ANGL)=45.869 | | E(DIHE)=2.694 E(IMPR)=2.410 E(VDW )=30.137 E(ELEC)=69.149 | | E(HARM)=13.876 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=3.431 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6550.771 E(kin)=4259.385 temperature=291.206 | | Etotal =-10810.156 grad(E)=27.960 E(BOND)=1599.306 E(ANGL)=1139.856 | | E(DIHE)=658.722 E(IMPR)=101.852 E(VDW )=887.913 E(ELEC)=-16312.861 | | E(HARM)=1086.837 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=22.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=638.682 E(kin)=236.325 temperature=16.157 | | Etotal =476.635 grad(E)=1.391 E(BOND)=120.261 E(ANGL)=88.000 | | E(DIHE)=4.519 E(IMPR)=7.765 E(VDW )=58.919 E(ELEC)=128.586 | | E(HARM)=257.535 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6334.285 E(kin)=4542.857 temperature=310.586 | | Etotal =-10877.142 grad(E)=27.611 E(BOND)=1532.129 E(ANGL)=1067.540 | | E(DIHE)=657.597 E(IMPR)=97.668 E(VDW )=896.810 E(ELEC)=-16211.289 | | E(HARM)=1052.724 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=20.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6258.442 E(kin)=4410.553 temperature=301.541 | | Etotal =-10668.995 grad(E)=28.440 E(BOND)=1634.279 E(ANGL)=1172.650 | | E(DIHE)=659.154 E(IMPR)=110.466 E(VDW )=900.232 E(ELEC)=-16294.650 | | E(HARM)=1121.455 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=22.492 | | 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)=30.799 E(kin)=53.993 temperature=3.691 | | Etotal =68.554 grad(E)=0.476 E(BOND)=66.512 E(ANGL)=42.252 | | E(DIHE)=3.781 E(IMPR)=4.128 E(VDW )=33.277 E(ELEC)=72.022 | | E(HARM)=29.075 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=4.036 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6477.689 E(kin)=4297.177 temperature=293.790 | | Etotal =-10774.866 grad(E)=28.080 E(BOND)=1608.049 E(ANGL)=1148.054 | | E(DIHE)=658.830 E(IMPR)=104.006 E(VDW )=890.992 E(ELEC)=-16308.309 | | E(HARM)=1095.491 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=22.703 | | 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)=567.624 E(kin)=216.566 temperature=14.806 | | Etotal =418.684 grad(E)=1.246 E(BOND)=110.374 E(ANGL)=80.349 | | E(DIHE)=4.350 E(IMPR)=7.962 E(VDW )=53.934 E(ELEC)=117.302 | | E(HARM)=224.007 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=3.547 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84765 -20.51962 -14.30051 velocity [A/ps] : -0.00445 0.01505 -0.03827 ang. mom. [amu A/ps] : 289.33807-169697.78396 195258.11061 kin. ener. [Kcal/mol] : 0.50165 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: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1886 atoms have been selected out of 4907 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84765 -20.51962 -14.30051 velocity [A/ps] : 0.05115 -0.00669 0.02078 ang. mom. [amu A/ps] : 34980.58614 45812.34873-108692.32512 kin. ener. [Kcal/mol] : 0.90683 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84765 -20.51962 -14.30051 velocity [A/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)=-6092.030 E(kin)=5837.836 temperature=399.121 | | Etotal =-11929.866 grad(E)=27.103 E(BOND)=1532.129 E(ANGL)=1067.540 | | E(DIHE)=657.597 E(IMPR)=97.668 E(VDW )=896.810 E(ELEC)=-16211.289 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=20.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3227.322 E(kin)=5662.751 temperature=387.151 | | Etotal =-8890.073 grad(E)=34.332 E(BOND)=2206.518 E(ANGL)=1582.188 | | E(DIHE)=661.783 E(IMPR)=122.450 E(VDW )=746.836 E(ELEC)=-15851.517 | | E(HARM)=1598.167 E(CDIH)=11.660 E(NCS )=0.000 E(NOE )=31.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4448.879 E(kin)=5380.242 temperature=367.837 | | Etotal =-9829.121 grad(E)=32.052 E(BOND)=1992.347 E(ANGL)=1405.722 | | E(DIHE)=659.983 E(IMPR)=113.615 E(VDW )=878.875 E(ELEC)=-16149.544 | | E(HARM)=1232.829 E(CDIH)=8.573 E(NCS )=0.000 E(NOE )=28.478 | | 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 50 steps ----------------------- | E(kin)+E(total)=954.241 E(kin)=228.249 temperature=15.605 | | Etotal =846.746 grad(E)=1.639 E(BOND)=154.922 E(ANGL)=126.844 | | E(DIHE)=3.817 E(IMPR)=6.242 E(VDW )=101.189 E(ELEC)=180.842 | | E(HARM)=546.315 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3258.375 E(kin)=5740.092 temperature=392.439 | | Etotal =-8998.467 grad(E)=35.000 E(BOND)=2253.401 E(ANGL)=1637.951 | | E(DIHE)=654.244 E(IMPR)=115.370 E(VDW )=940.723 E(ELEC)=-16093.283 | | E(HARM)=1456.589 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=29.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3248.316 E(kin)=5860.104 temperature=400.644 | | Etotal =-9108.420 grad(E)=33.753 E(BOND)=2169.822 E(ANGL)=1566.616 | | E(DIHE)=655.835 E(IMPR)=124.963 E(VDW )=850.089 E(ELEC)=-15991.155 | | E(HARM)=1479.142 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=29.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.735 E(kin)=99.737 temperature=6.819 | | Etotal =102.932 grad(E)=0.900 E(BOND)=80.857 E(ANGL)=69.064 | | E(DIHE)=2.383 E(IMPR)=3.800 E(VDW )=47.911 E(ELEC)=59.351 | | E(HARM)=25.917 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=3.522 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3848.598 E(kin)=5620.173 temperature=384.240 | | Etotal =-9468.771 grad(E)=32.902 E(BOND)=2081.084 E(ANGL)=1486.169 | | E(DIHE)=657.909 E(IMPR)=119.289 E(VDW )=864.482 E(ELEC)=-16070.349 | | E(HARM)=1355.986 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=28.927 | | 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 100 steps ----------------------- | E(kin)+E(total)=903.474 E(kin)=297.640 temperature=20.349 | | Etotal =702.595 grad(E)=1.572 E(BOND)=152.130 E(ANGL)=130.005 | | E(DIHE)=3.798 E(IMPR)=7.674 E(VDW )=80.464 E(ELEC)=156.157 | | E(HARM)=405.874 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=4.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3298.905 E(kin)=5857.645 temperature=400.476 | | Etotal =-9156.551 grad(E)=33.380 E(BOND)=2119.408 E(ANGL)=1503.241 | | E(DIHE)=641.529 E(IMPR)=110.326 E(VDW )=905.088 E(ELEC)=-15876.016 | | E(HARM)=1407.344 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=27.855 | | 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)=-3294.509 E(kin)=5857.810 temperature=400.487 | | Etotal =-9152.319 grad(E)=33.591 E(BOND)=2157.957 E(ANGL)=1532.953 | | E(DIHE)=646.046 E(IMPR)=107.470 E(VDW )=915.219 E(ELEC)=-16009.280 | | E(HARM)=1460.773 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=28.260 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.418 E(kin)=84.242 temperature=5.759 | | Etotal =84.606 grad(E)=0.847 E(BOND)=62.119 E(ANGL)=59.694 | | E(DIHE)=4.347 E(IMPR)=3.298 E(VDW )=29.902 E(ELEC)=72.866 | | E(HARM)=20.268 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=1.925 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3663.901 E(kin)=5699.385 temperature=389.656 | | Etotal =-9363.287 grad(E)=33.132 E(BOND)=2106.708 E(ANGL)=1501.764 | | E(DIHE)=653.954 E(IMPR)=115.349 E(VDW )=881.394 E(ELEC)=-16049.993 | | E(HARM)=1390.915 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=28.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=782.612 E(kin)=271.982 temperature=18.595 | | Etotal =594.754 grad(E)=1.412 E(BOND)=134.270 E(ANGL)=113.762 | | E(DIHE)=6.870 E(IMPR)=8.598 E(VDW )=72.017 E(ELEC)=137.314 | | E(HARM)=335.260 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=4.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3317.293 E(kin)=6017.305 temperature=411.391 | | Etotal =-9334.599 grad(E)=32.436 E(BOND)=2021.841 E(ANGL)=1461.454 | | E(DIHE)=643.379 E(IMPR)=111.264 E(VDW )=897.239 E(ELEC)=-15872.014 | | E(HARM)=1358.293 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=30.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3309.226 E(kin)=5858.053 temperature=400.504 | | Etotal =-9167.279 grad(E)=33.533 E(BOND)=2143.684 E(ANGL)=1520.283 | | E(DIHE)=640.174 E(IMPR)=108.323 E(VDW )=865.930 E(ELEC)=-15882.823 | | E(HARM)=1397.617 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=30.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.279 E(kin)=81.756 temperature=5.589 | | Etotal =83.151 grad(E)=0.812 E(BOND)=73.142 E(ANGL)=53.594 | | E(DIHE)=2.035 E(IMPR)=5.490 E(VDW )=21.583 E(ELEC)=46.772 | | E(HARM)=23.257 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=3.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3575.233 E(kin)=5739.052 temperature=392.368 | | Etotal =-9314.285 grad(E)=33.232 E(BOND)=2115.952 E(ANGL)=1506.394 | | E(DIHE)=650.509 E(IMPR)=113.593 E(VDW )=877.528 E(ELEC)=-16008.200 | | E(HARM)=1392.590 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=29.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=694.960 E(kin)=248.741 temperature=17.006 | | Etotal =523.671 grad(E)=1.300 E(BOND)=122.944 E(ANGL)=102.414 | | E(DIHE)=8.487 E(IMPR)=8.499 E(VDW )=63.648 E(ELEC)=141.167 | | E(HARM)=290.591 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.85125 -20.52348 -14.30181 velocity [A/ps] : -0.02018 -0.00238 -0.01201 ang. mom. [amu A/ps] : -68203.54220-299011.06159 292393.22507 kin. ener. [Kcal/mol] : 0.16338 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: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1886 atoms have been selected out of 4907 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.85125 -20.52348 -14.30181 velocity [A/ps] : -0.00501 -0.02436 0.02889 ang. mom. [amu A/ps] : 5727.80351 -39339.86279-556832.54134 kin. ener. [Kcal/mol] : 0.42607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.85125 -20.52348 -14.30181 velocity [A/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)=-3406.466 E(kin)=7286.426 temperature=498.159 | | Etotal =-10692.892 grad(E)=31.961 E(BOND)=2021.841 E(ANGL)=1461.454 | | E(DIHE)=643.379 E(IMPR)=111.264 E(VDW )=897.239 E(ELEC)=-15872.014 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=30.810 | | 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 467808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-105.640 E(kin)=7088.217 temperature=484.607 | | Etotal =-7193.857 grad(E)=38.212 E(BOND)=2673.181 E(ANGL)=1946.066 | | E(DIHE)=653.672 E(IMPR)=136.394 E(VDW )=729.752 E(ELEC)=-15357.345 | | E(HARM)=1993.778 E(CDIH)=8.034 E(NCS )=0.000 E(NOE )=22.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1600.481 E(kin)=6769.038 temperature=462.786 | | Etotal =-8369.519 grad(E)=36.076 E(BOND)=2409.239 E(ANGL)=1785.048 | | E(DIHE)=645.014 E(IMPR)=121.101 E(VDW )=879.284 E(ELEC)=-15699.792 | | E(HARM)=1450.245 E(CDIH)=11.163 E(NCS )=0.000 E(NOE )=29.178 | | 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 50 steps ----------------------- | E(kin)+E(total)=1097.494 E(kin)=230.212 temperature=15.739 | | Etotal =1014.571 grad(E)=1.602 E(BOND)=166.407 E(ANGL)=120.964 | | E(DIHE)=6.682 E(IMPR)=6.708 E(VDW )=82.225 E(ELEC)=203.580 | | E(HARM)=658.506 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=4.964 | | 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 468367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-132.426 E(kin)=7311.803 temperature=499.894 | | Etotal =-7444.229 grad(E)=38.523 E(BOND)=2634.873 E(ANGL)=2011.339 | | E(DIHE)=654.440 E(IMPR)=130.964 E(VDW )=918.400 E(ELEC)=-15622.052 | | E(HARM)=1778.230 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=41.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-68.907 E(kin)=7325.700 temperature=500.844 | | Etotal =-7394.606 grad(E)=38.088 E(BOND)=2630.387 E(ANGL)=1964.168 | | E(DIHE)=655.814 E(IMPR)=134.546 E(VDW )=775.864 E(ELEC)=-15415.587 | | E(HARM)=1814.245 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=36.665 | | 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)=39.886 E(kin)=103.624 temperature=7.085 | | Etotal =111.959 grad(E)=0.745 E(BOND)=71.623 E(ANGL)=70.581 | | E(DIHE)=2.567 E(IMPR)=2.061 E(VDW )=61.709 E(ELEC)=90.410 | | E(HARM)=50.977 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-834.694 E(kin)=7047.369 temperature=481.815 | | Etotal =-7882.062 grad(E)=37.082 E(BOND)=2519.813 E(ANGL)=1874.608 | | E(DIHE)=650.414 E(IMPR)=127.824 E(VDW )=827.574 E(ELEC)=-15557.689 | | E(HARM)=1632.245 E(CDIH)=10.228 E(NCS )=0.000 E(NOE )=32.922 | | 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)=1090.629 E(kin)=330.660 temperature=22.607 | | Etotal =870.952 grad(E)=1.604 E(BOND)=169.225 E(ANGL)=133.521 | | E(DIHE)=7.401 E(IMPR)=8.355 E(VDW )=89.210 E(ELEC)=212.138 | | E(HARM)=501.237 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=6.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-326.580 E(kin)=7215.545 temperature=493.313 | | Etotal =-7542.125 grad(E)=38.530 E(BOND)=2653.587 E(ANGL)=1959.042 | | E(DIHE)=648.281 E(IMPR)=126.427 E(VDW )=863.485 E(ELEC)=-15484.569 | | E(HARM)=1647.399 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=34.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-244.383 E(kin)=7342.241 temperature=501.975 | | Etotal =-7586.624 grad(E)=37.864 E(BOND)=2615.588 E(ANGL)=1941.884 | | E(DIHE)=651.190 E(IMPR)=127.323 E(VDW )=930.405 E(ELEC)=-15626.014 | | E(HARM)=1727.229 E(CDIH)=11.555 E(NCS )=0.000 E(NOE )=34.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.264 E(kin)=67.474 temperature=4.613 | | Etotal =86.811 grad(E)=0.479 E(BOND)=58.482 E(ANGL)=59.706 | | E(DIHE)=5.762 E(IMPR)=1.943 E(VDW )=34.367 E(ELEC)=54.291 | | E(HARM)=34.717 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=3.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-637.923 E(kin)=7145.660 temperature=488.535 | | Etotal =-7783.583 grad(E)=37.343 E(BOND)=2551.738 E(ANGL)=1897.033 | | E(DIHE)=650.673 E(IMPR)=127.657 E(VDW )=861.851 E(ELEC)=-15580.464 | | E(HARM)=1663.906 E(CDIH)=10.670 E(NCS )=0.000 E(NOE )=33.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=933.723 E(kin)=306.154 temperature=20.931 | | Etotal =726.370 grad(E)=1.388 E(BOND)=149.231 E(ANGL)=118.656 | | E(DIHE)=6.908 E(IMPR)=6.918 E(VDW )=89.717 E(ELEC)=178.946 | | E(HARM)=412.188 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=5.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-332.018 E(kin)=7504.818 temperature=513.090 | | Etotal =-7836.836 grad(E)=36.525 E(BOND)=2438.467 E(ANGL)=1866.632 | | E(DIHE)=658.864 E(IMPR)=121.848 E(VDW )=824.485 E(ELEC)=-15465.549 | | E(HARM)=1682.659 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=26.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-343.159 E(kin)=7318.595 temperature=500.358 | | Etotal =-7661.754 grad(E)=37.721 E(BOND)=2582.200 E(ANGL)=1897.456 | | E(DIHE)=660.140 E(IMPR)=126.276 E(VDW )=808.827 E(ELEC)=-15481.696 | | E(HARM)=1703.431 E(CDIH)=10.838 E(NCS )=0.000 E(NOE )=30.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.343 E(kin)=81.700 temperature=5.586 | | Etotal =86.034 grad(E)=0.532 E(BOND)=70.579 E(ANGL)=52.965 | | E(DIHE)=3.370 E(IMPR)=2.825 E(VDW )=19.053 E(ELEC)=42.855 | | E(HARM)=31.559 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=8.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-564.232 E(kin)=7188.893 temperature=491.490 | | Etotal =-7753.126 grad(E)=37.437 E(BOND)=2559.353 E(ANGL)=1897.139 | | E(DIHE)=653.040 E(IMPR)=127.312 E(VDW )=848.595 E(ELEC)=-15555.772 | | E(HARM)=1673.787 E(CDIH)=10.712 E(NCS )=0.000 E(NOE )=32.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=818.852 E(kin)=278.521 temperature=19.042 | | Etotal =632.727 grad(E)=1.242 E(BOND)=134.617 E(ANGL)=106.117 | | E(DIHE)=7.445 E(IMPR)=6.184 E(VDW )=81.577 E(ELEC)=162.186 | | E(HARM)=357.723 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=6.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.01608 -0.02389 0.07723 ang. mom. [amu A/ps] : 30819.09446 -39355.24390-235109.43959 kin. ener. [Kcal/mol] : 1.99182 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: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4907 SELRPN: 0 atoms have been selected out of 4907 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.06733 -0.03507 0.03212 ang. mom. [amu A/ps] :-139974.80215 119646.27004 135156.21574 kin. ener. [Kcal/mol] : 1.99224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 12316 exclusions, 4145 interactions(1-4) and 8171 GB exclusions NBONDS: found 467610 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)=-894.521 E(kin)=7307.246 temperature=499.582 | | Etotal =-8201.767 grad(E)=36.033 E(BOND)=2438.467 E(ANGL)=1866.632 | | E(DIHE)=1976.592 E(IMPR)=121.848 E(VDW )=824.485 E(ELEC)=-15465.549 | | E(HARM)=0.000 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=26.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-715.667 E(kin)=7328.273 temperature=501.020 | | Etotal =-8043.940 grad(E)=37.023 E(BOND)=2487.179 E(ANGL)=2052.240 | | E(DIHE)=1692.072 E(IMPR)=134.712 E(VDW )=633.775 E(ELEC)=-15106.802 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=48.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-735.199 E(kin)=7294.078 temperature=498.682 | | Etotal =-8029.277 grad(E)=36.452 E(BOND)=2461.688 E(ANGL)=1972.497 | | E(DIHE)=1825.725 E(IMPR)=133.354 E(VDW )=865.935 E(ELEC)=-15338.573 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=39.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.624 E(kin)=76.957 temperature=5.261 | | Etotal =94.570 grad(E)=0.326 E(BOND)=56.242 E(ANGL)=59.402 | | E(DIHE)=79.246 E(IMPR)=6.442 E(VDW )=105.625 E(ELEC)=120.281 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=7.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1054.615 E(kin)=7330.954 temperature=501.203 | | Etotal =-8385.570 grad(E)=36.160 E(BOND)=2376.715 E(ANGL)=2114.687 | | E(DIHE)=1647.058 E(IMPR)=172.681 E(VDW )=529.226 E(ELEC)=-15282.176 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=42.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-919.802 E(kin)=7354.543 temperature=502.816 | | Etotal =-8274.345 grad(E)=36.179 E(BOND)=2405.745 E(ANGL)=2077.329 | | E(DIHE)=1654.556 E(IMPR)=149.773 E(VDW )=559.239 E(ELEC)=-15175.227 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=40.508 | | 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)=82.138 E(kin)=55.362 temperature=3.785 | | Etotal =85.345 grad(E)=0.402 E(BOND)=44.897 E(ANGL)=41.303 | | E(DIHE)=12.853 E(IMPR)=8.919 E(VDW )=23.482 E(ELEC)=48.509 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-827.500 E(kin)=7324.311 temperature=500.749 | | Etotal =-8151.811 grad(E)=36.316 E(BOND)=2433.717 E(ANGL)=2024.913 | | E(DIHE)=1740.140 E(IMPR)=141.563 E(VDW )=712.587 E(ELEC)=-15256.900 | | E(HARM)=0.000 E(CDIH)=12.077 E(NCS )=0.000 E(NOE )=40.091 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.734 E(kin)=73.537 temperature=5.028 | | Etotal =152.080 grad(E)=0.390 E(BOND)=58.068 E(ANGL)=73.244 | | E(DIHE)=102.700 E(IMPR)=11.310 E(VDW )=171.376 E(ELEC)=122.804 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=5.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1430.741 E(kin)=7372.543 temperature=504.046 | | Etotal =-8803.285 grad(E)=35.443 E(BOND)=2292.931 E(ANGL)=2139.639 | | E(DIHE)=1568.658 E(IMPR)=175.364 E(VDW )=700.845 E(ELEC)=-15742.953 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=49.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1273.704 E(kin)=7359.725 temperature=503.170 | | Etotal =-8633.429 grad(E)=35.741 E(BOND)=2369.979 E(ANGL)=2087.586 | | E(DIHE)=1613.289 E(IMPR)=169.968 E(VDW )=633.302 E(ELEC)=-15572.222 | | E(HARM)=0.000 E(CDIH)=14.243 E(NCS )=0.000 E(NOE )=50.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.339 E(kin)=49.629 temperature=3.393 | | Etotal =120.734 grad(E)=0.316 E(BOND)=44.363 E(ANGL)=45.434 | | E(DIHE)=27.386 E(IMPR)=4.016 E(VDW )=58.735 E(ELEC)=140.481 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-976.235 E(kin)=7336.115 temperature=501.556 | | Etotal =-8312.350 grad(E)=36.124 E(BOND)=2412.471 E(ANGL)=2045.804 | | E(DIHE)=1697.857 E(IMPR)=151.032 E(VDW )=686.159 E(ELEC)=-15362.007 | | E(HARM)=0.000 E(CDIH)=12.799 E(NCS )=0.000 E(NOE )=43.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.142 E(kin)=68.592 temperature=4.689 | | Etotal =267.999 grad(E)=0.456 E(BOND)=61.699 E(ANGL)=71.675 | | E(DIHE)=104.198 E(IMPR)=16.430 E(VDW )=148.750 E(ELEC)=196.792 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=7.712 | | 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 476805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1552.062 E(kin)=7422.545 temperature=507.465 | | Etotal =-8974.607 grad(E)=34.895 E(BOND)=2288.398 E(ANGL)=2040.445 | | E(DIHE)=1575.563 E(IMPR)=161.419 E(VDW )=750.919 E(ELEC)=-15853.288 | | E(HARM)=0.000 E(CDIH)=17.517 E(NCS )=0.000 E(NOE )=44.420 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1506.523 E(kin)=7329.130 temperature=501.078 | | Etotal =-8835.653 grad(E)=35.463 E(BOND)=2341.791 E(ANGL)=2047.527 | | E(DIHE)=1586.276 E(IMPR)=168.912 E(VDW )=713.759 E(ELEC)=-15754.019 | | E(HARM)=0.000 E(CDIH)=12.979 E(NCS )=0.000 E(NOE )=47.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.866 E(kin)=48.687 temperature=3.329 | | Etotal =56.101 grad(E)=0.400 E(BOND)=34.869 E(ANGL)=39.611 | | E(DIHE)=7.118 E(IMPR)=3.072 E(VDW )=40.581 E(ELEC)=66.918 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=3.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1108.807 E(kin)=7334.369 temperature=501.436 | | Etotal =-8443.176 grad(E)=35.959 E(BOND)=2394.801 E(ANGL)=2046.235 | | E(DIHE)=1669.962 E(IMPR)=155.502 E(VDW )=693.059 E(ELEC)=-15460.010 | | E(HARM)=0.000 E(CDIH)=12.844 E(NCS )=0.000 E(NOE )=44.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=312.471 E(kin)=64.268 temperature=4.394 | | Etotal =325.577 grad(E)=0.527 E(BOND)=63.998 E(ANGL)=65.160 | | E(DIHE)=102.421 E(IMPR)=16.272 E(VDW )=130.956 E(ELEC)=242.855 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=7.133 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1826.023 E(kin)=7388.527 temperature=505.139 | | Etotal =-9214.549 grad(E)=34.250 E(BOND)=2263.984 E(ANGL)=1988.997 | | E(DIHE)=1567.360 E(IMPR)=168.490 E(VDW )=686.404 E(ELEC)=-15966.455 | | E(HARM)=0.000 E(CDIH)=17.146 E(NCS )=0.000 E(NOE )=59.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1720.949 E(kin)=7344.444 temperature=502.125 | | Etotal =-9065.393 grad(E)=35.227 E(BOND)=2319.777 E(ANGL)=2041.667 | | E(DIHE)=1576.519 E(IMPR)=172.776 E(VDW )=719.271 E(ELEC)=-15956.160 | | E(HARM)=0.000 E(CDIH)=17.078 E(NCS )=0.000 E(NOE )=43.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.652 E(kin)=48.496 temperature=3.316 | | Etotal =95.206 grad(E)=0.428 E(BOND)=37.476 E(ANGL)=33.817 | | E(DIHE)=5.627 E(IMPR)=7.797 E(VDW )=37.432 E(ELEC)=39.178 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=7.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1231.235 E(kin)=7336.384 temperature=501.574 | | Etotal =-8567.619 grad(E)=35.812 E(BOND)=2379.796 E(ANGL)=2045.321 | | E(DIHE)=1651.273 E(IMPR)=158.957 E(VDW )=698.301 E(ELEC)=-15559.240 | | E(HARM)=0.000 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=44.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=373.875 E(kin)=61.571 temperature=4.209 | | Etotal =385.432 grad(E)=0.587 E(BOND)=66.769 E(ANGL)=60.239 | | E(DIHE)=98.972 E(IMPR)=16.484 E(VDW )=118.784 E(ELEC)=294.748 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=7.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1774.698 E(kin)=7323.399 temperature=500.686 | | Etotal =-9098.097 grad(E)=35.058 E(BOND)=2318.004 E(ANGL)=2042.156 | | E(DIHE)=1576.850 E(IMPR)=176.475 E(VDW )=621.617 E(ELEC)=-15894.983 | | E(HARM)=0.000 E(CDIH)=15.259 E(NCS )=0.000 E(NOE )=46.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1778.767 E(kin)=7308.225 temperature=499.649 | | Etotal =-9086.992 grad(E)=35.126 E(BOND)=2308.132 E(ANGL)=2043.127 | | E(DIHE)=1577.245 E(IMPR)=174.721 E(VDW )=699.015 E(ELEC)=-15957.635 | | E(HARM)=0.000 E(CDIH)=15.879 E(NCS )=0.000 E(NOE )=52.525 | | 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)=24.044 E(kin)=41.027 temperature=2.805 | | Etotal =43.116 grad(E)=0.258 E(BOND)=37.151 E(ANGL)=27.132 | | E(DIHE)=7.965 E(IMPR)=6.668 E(VDW )=40.037 E(ELEC)=48.259 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=8.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1322.491 E(kin)=7331.691 temperature=501.253 | | Etotal =-8654.181 grad(E)=35.698 E(BOND)=2367.852 E(ANGL)=2044.956 | | E(DIHE)=1638.935 E(IMPR)=161.584 E(VDW )=698.420 E(ELEC)=-15625.639 | | E(HARM)=0.000 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=45.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=397.768 E(kin)=59.580 temperature=4.073 | | Etotal =401.961 grad(E)=0.603 E(BOND)=68.252 E(ANGL)=56.101 | | E(DIHE)=94.523 E(IMPR)=16.382 E(VDW )=109.660 E(ELEC)=307.944 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=8.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1729.343 E(kin)=7323.021 temperature=500.661 | | Etotal =-9052.364 grad(E)=34.938 E(BOND)=2330.154 E(ANGL)=1985.180 | | E(DIHE)=1572.131 E(IMPR)=179.444 E(VDW )=626.717 E(ELEC)=-15822.773 | | E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=64.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.340 E(kin)=7307.167 temperature=499.577 | | Etotal =-9078.507 grad(E)=35.111 E(BOND)=2303.751 E(ANGL)=2054.172 | | E(DIHE)=1563.870 E(IMPR)=177.774 E(VDW )=577.838 E(ELEC)=-15825.968 | | E(HARM)=0.000 E(CDIH)=15.687 E(NCS )=0.000 E(NOE )=54.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.490 E(kin)=28.947 temperature=1.979 | | Etotal =35.992 grad(E)=0.159 E(BOND)=37.379 E(ANGL)=28.421 | | E(DIHE)=4.281 E(IMPR)=6.220 E(VDW )=44.857 E(ELEC)=51.745 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=8.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1386.612 E(kin)=7328.187 temperature=501.014 | | Etotal =-8714.799 grad(E)=35.614 E(BOND)=2358.695 E(ANGL)=2046.272 | | E(DIHE)=1628.211 E(IMPR)=163.897 E(VDW )=681.194 E(ELEC)=-15654.258 | | E(HARM)=0.000 E(CDIH)=14.288 E(NCS )=0.000 E(NOE )=46.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=400.425 E(kin)=56.886 temperature=3.889 | | Etotal =400.903 grad(E)=0.598 E(BOND)=68.525 E(ANGL)=53.136 | | E(DIHE)=91.383 E(IMPR)=16.360 E(VDW )=111.244 E(ELEC)=294.243 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=8.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1810.163 E(kin)=7406.986 temperature=506.401 | | Etotal =-9217.149 grad(E)=35.058 E(BOND)=2331.133 E(ANGL)=2087.204 | | E(DIHE)=1550.995 E(IMPR)=180.719 E(VDW )=643.376 E(ELEC)=-16070.059 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=43.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.898 E(kin)=7325.945 temperature=500.860 | | Etotal =-9097.843 grad(E)=35.121 E(BOND)=2311.526 E(ANGL)=2080.133 | | E(DIHE)=1562.005 E(IMPR)=188.761 E(VDW )=654.734 E(ELEC)=-15963.357 | | E(HARM)=0.000 E(CDIH)=13.596 E(NCS )=0.000 E(NOE )=54.759 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.908 E(kin)=46.977 temperature=3.212 | | Etotal =53.616 grad(E)=0.242 E(BOND)=29.921 E(ANGL)=33.816 | | E(DIHE)=7.269 E(IMPR)=6.540 E(VDW )=44.611 E(ELEC)=52.250 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=5.940 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1434.773 E(kin)=7327.907 temperature=500.995 | | Etotal =-8762.680 grad(E)=35.553 E(BOND)=2352.799 E(ANGL)=2050.505 | | E(DIHE)=1619.936 E(IMPR)=167.005 E(VDW )=677.887 E(ELEC)=-15692.895 | | E(HARM)=0.000 E(CDIH)=14.202 E(NCS )=0.000 E(NOE )=47.883 | | 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 400 steps ----------------------- | E(kin)+E(total)=395.794 E(kin)=55.749 temperature=3.811 | | Etotal =396.283 grad(E)=0.589 E(BOND)=66.813 E(ANGL)=52.334 | | E(DIHE)=88.278 E(IMPR)=17.526 E(VDW )=105.611 E(ELEC)=294.190 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=8.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2184.704 E(kin)=7264.939 temperature=496.690 | | Etotal =-9449.642 grad(E)=34.815 E(BOND)=2309.908 E(ANGL)=2054.635 | | E(DIHE)=1507.692 E(IMPR)=192.405 E(VDW )=630.334 E(ELEC)=-16197.262 | | E(HARM)=0.000 E(CDIH)=15.526 E(NCS )=0.000 E(NOE )=37.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2020.383 E(kin)=7356.082 temperature=502.921 | | Etotal =-9376.464 grad(E)=34.881 E(BOND)=2289.591 E(ANGL)=2044.513 | | E(DIHE)=1529.272 E(IMPR)=186.861 E(VDW )=666.251 E(ELEC)=-16153.803 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=47.676 | | 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)=99.084 E(kin)=44.807 temperature=3.063 | | Etotal =97.249 grad(E)=0.312 E(BOND)=42.488 E(ANGL)=25.773 | | E(DIHE)=12.813 E(IMPR)=6.610 E(VDW )=23.842 E(ELEC)=50.822 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1499.841 E(kin)=7331.038 temperature=501.209 | | Etotal =-8830.878 grad(E)=35.478 E(BOND)=2345.775 E(ANGL)=2049.839 | | E(DIHE)=1609.862 E(IMPR)=169.211 E(VDW )=676.594 E(ELEC)=-15744.107 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=47.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=417.383 E(kin)=55.354 temperature=3.784 | | Etotal =421.723 grad(E)=0.603 E(BOND)=67.551 E(ANGL)=50.119 | | E(DIHE)=88.075 E(IMPR)=17.800 E(VDW )=99.955 E(ELEC)=313.368 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=8.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2091.368 E(kin)=7346.718 temperature=502.281 | | Etotal =-9438.087 grad(E)=35.112 E(BOND)=2273.060 E(ANGL)=2043.915 | | E(DIHE)=1523.267 E(IMPR)=184.732 E(VDW )=594.628 E(ELEC)=-16108.700 | | E(HARM)=0.000 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=37.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2168.211 E(kin)=7305.040 temperature=499.431 | | Etotal =-9473.252 grad(E)=34.716 E(BOND)=2258.911 E(ANGL)=2017.100 | | E(DIHE)=1512.890 E(IMPR)=189.804 E(VDW )=595.913 E(ELEC)=-16111.634 | | E(HARM)=0.000 E(CDIH)=14.584 E(NCS )=0.000 E(NOE )=49.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.971 E(kin)=47.251 temperature=3.230 | | Etotal =62.019 grad(E)=0.242 E(BOND)=31.534 E(ANGL)=38.365 | | E(DIHE)=9.945 E(IMPR)=2.955 E(VDW )=16.874 E(ELEC)=37.469 | | E(HARM)=0.000 E(CDIH)=4.737 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1566.678 E(kin)=7328.438 temperature=501.031 | | Etotal =-8895.115 grad(E)=35.402 E(BOND)=2337.089 E(ANGL)=2046.565 | | E(DIHE)=1600.165 E(IMPR)=171.270 E(VDW )=668.526 E(ELEC)=-15780.860 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=47.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=444.018 E(kin)=55.152 temperature=3.771 | | Etotal =444.508 grad(E)=0.621 E(BOND)=69.895 E(ANGL)=50.044 | | E(DIHE)=88.530 E(IMPR)=18.005 E(VDW )=98.011 E(ELEC)=317.296 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=8.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2146.303 E(kin)=7291.352 temperature=498.495 | | Etotal =-9437.655 grad(E)=34.954 E(BOND)=2301.593 E(ANGL)=2086.733 | | E(DIHE)=1510.026 E(IMPR)=179.644 E(VDW )=600.525 E(ELEC)=-16189.679 | | E(HARM)=0.000 E(CDIH)=20.688 E(NCS )=0.000 E(NOE )=52.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2109.571 E(kin)=7318.339 temperature=500.340 | | Etotal =-9427.909 grad(E)=34.721 E(BOND)=2267.002 E(ANGL)=2055.354 | | E(DIHE)=1509.603 E(IMPR)=184.966 E(VDW )=606.666 E(ELEC)=-16107.728 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=40.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.418 E(kin)=41.362 temperature=2.828 | | Etotal =46.116 grad(E)=0.230 E(BOND)=38.956 E(ANGL)=35.367 | | E(DIHE)=10.568 E(IMPR)=3.903 E(VDW )=24.719 E(ELEC)=29.347 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=6.267 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1616.032 E(kin)=7327.520 temperature=500.968 | | Etotal =-8943.551 grad(E)=35.340 E(BOND)=2330.717 E(ANGL)=2047.364 | | E(DIHE)=1591.932 E(IMPR)=172.515 E(VDW )=662.902 E(ELEC)=-15810.575 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=47.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=451.257 E(kin)=54.122 temperature=3.700 | | Etotal =450.865 grad(E)=0.627 E(BOND)=70.605 E(ANGL)=48.957 | | E(DIHE)=88.392 E(IMPR)=17.652 E(VDW )=95.419 E(ELEC)=316.911 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=8.816 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2162.162 E(kin)=7305.115 temperature=499.436 | | Etotal =-9467.277 grad(E)=34.512 E(BOND)=2287.428 E(ANGL)=2012.599 | | E(DIHE)=1508.645 E(IMPR)=182.293 E(VDW )=631.732 E(ELEC)=-16139.015 | | E(HARM)=0.000 E(CDIH)=11.341 E(NCS )=0.000 E(NOE )=37.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2214.342 E(kin)=7314.088 temperature=500.050 | | Etotal =-9528.429 grad(E)=34.627 E(BOND)=2259.733 E(ANGL)=2030.655 | | E(DIHE)=1507.177 E(IMPR)=175.551 E(VDW )=586.982 E(ELEC)=-16149.863 | | E(HARM)=0.000 E(CDIH)=14.685 E(NCS )=0.000 E(NOE )=46.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.492 E(kin)=40.891 temperature=2.796 | | Etotal =46.386 grad(E)=0.189 E(BOND)=39.009 E(ANGL)=19.860 | | E(DIHE)=9.170 E(IMPR)=2.472 E(VDW )=28.608 E(ELEC)=56.820 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=6.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1665.891 E(kin)=7326.400 temperature=500.892 | | Etotal =-8992.291 grad(E)=35.281 E(BOND)=2324.802 E(ANGL)=2045.972 | | E(DIHE)=1584.869 E(IMPR)=172.768 E(VDW )=656.575 E(ELEC)=-15838.849 | | E(HARM)=0.000 E(CDIH)=14.332 E(NCS )=0.000 E(NOE )=47.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=462.690 E(kin)=53.275 temperature=3.642 | | Etotal =461.139 grad(E)=0.634 E(BOND)=71.284 E(ANGL)=47.448 | | E(DIHE)=87.851 E(IMPR)=16.936 E(VDW )=94.098 E(ELEC)=318.003 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=8.660 | | 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 541289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2213.666 E(kin)=7359.179 temperature=503.133 | | Etotal =-9572.845 grad(E)=34.584 E(BOND)=2256.387 E(ANGL)=1996.406 | | E(DIHE)=1499.876 E(IMPR)=150.129 E(VDW )=574.369 E(ELEC)=-16117.830 | | E(HARM)=0.000 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=60.140 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2138.225 E(kin)=7321.871 temperature=500.582 | | Etotal =-9460.096 grad(E)=34.759 E(BOND)=2266.701 E(ANGL)=2028.795 | | E(DIHE)=1508.879 E(IMPR)=171.023 E(VDW )=657.904 E(ELEC)=-16155.937 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=47.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.770 E(kin)=36.234 temperature=2.477 | | Etotal =53.291 grad(E)=0.153 E(BOND)=41.161 E(ANGL)=36.354 | | E(DIHE)=8.388 E(IMPR)=6.850 E(VDW )=31.286 E(ELEC)=27.390 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=9.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1702.224 E(kin)=7326.052 temperature=500.868 | | Etotal =-9028.276 grad(E)=35.240 E(BOND)=2320.333 E(ANGL)=2044.650 | | E(DIHE)=1579.024 E(IMPR)=172.634 E(VDW )=656.678 E(ELEC)=-15863.241 | | E(HARM)=0.000 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=47.295 | | 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 650 steps ----------------------- | E(kin)+E(total)=462.096 E(kin)=52.176 temperature=3.567 | | Etotal =460.488 grad(E)=0.627 E(BOND)=71.138 E(ANGL)=46.912 | | E(DIHE)=86.830 E(IMPR)=16.389 E(VDW )=90.823 E(ELEC)=317.087 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=8.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2249.032 E(kin)=7345.406 temperature=502.191 | | Etotal =-9594.438 grad(E)=34.836 E(BOND)=2273.244 E(ANGL)=2015.082 | | E(DIHE)=1506.651 E(IMPR)=163.415 E(VDW )=427.150 E(ELEC)=-16031.653 | | E(HARM)=0.000 E(CDIH)=13.806 E(NCS )=0.000 E(NOE )=37.868 | | 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)=-2179.497 E(kin)=7318.808 temperature=500.372 | | Etotal =-9498.305 grad(E)=34.725 E(BOND)=2250.372 E(ANGL)=2065.390 | | E(DIHE)=1506.753 E(IMPR)=166.961 E(VDW )=576.639 E(ELEC)=-16125.913 | | E(HARM)=0.000 E(CDIH)=15.338 E(NCS )=0.000 E(NOE )=46.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.078 E(kin)=44.928 temperature=3.072 | | Etotal =58.347 grad(E)=0.235 E(BOND)=36.735 E(ANGL)=42.844 | | E(DIHE)=4.925 E(IMPR)=8.409 E(VDW )=68.663 E(ELEC)=61.033 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=7.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1736.315 E(kin)=7325.534 temperature=500.832 | | Etotal =-9061.850 grad(E)=35.204 E(BOND)=2315.335 E(ANGL)=2046.132 | | E(DIHE)=1573.861 E(IMPR)=172.229 E(VDW )=650.961 E(ELEC)=-15882.003 | | E(HARM)=0.000 E(CDIH)=14.421 E(NCS )=0.000 E(NOE )=47.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=462.025 E(kin)=51.726 temperature=3.536 | | Etotal =460.217 grad(E)=0.621 E(BOND)=71.555 E(ANGL)=46.938 | | E(DIHE)=85.727 E(IMPR)=16.019 E(VDW )=91.767 E(ELEC)=313.376 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=8.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2227.936 E(kin)=7377.524 temperature=504.387 | | Etotal =-9605.460 grad(E)=34.176 E(BOND)=2184.562 E(ANGL)=2056.894 | | E(DIHE)=1508.016 E(IMPR)=170.567 E(VDW )=633.233 E(ELEC)=-16209.655 | | E(HARM)=0.000 E(CDIH)=11.001 E(NCS )=0.000 E(NOE )=39.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2236.053 E(kin)=7310.235 temperature=499.786 | | Etotal =-9546.288 grad(E)=34.588 E(BOND)=2233.239 E(ANGL)=2053.619 | | E(DIHE)=1520.926 E(IMPR)=168.191 E(VDW )=510.261 E(ELEC)=-16098.395 | | E(HARM)=0.000 E(CDIH)=18.181 E(NCS )=0.000 E(NOE )=47.689 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.456 E(kin)=45.703 temperature=3.125 | | Etotal =47.899 grad(E)=0.324 E(BOND)=45.968 E(ANGL)=24.184 | | E(DIHE)=9.223 E(IMPR)=6.088 E(VDW )=56.975 E(ELEC)=58.727 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=7.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1769.631 E(kin)=7324.514 temperature=500.763 | | Etotal =-9094.145 grad(E)=35.163 E(BOND)=2309.862 E(ANGL)=2046.631 | | E(DIHE)=1570.332 E(IMPR)=171.960 E(VDW )=641.581 E(ELEC)=-15896.429 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=47.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=463.472 E(kin)=51.488 temperature=3.520 | | Etotal =460.906 grad(E)=0.625 E(BOND)=73.069 E(ANGL)=45.812 | | E(DIHE)=83.900 E(IMPR)=15.588 E(VDW )=96.478 E(ELEC)=307.898 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=8.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2285.371 E(kin)=7252.249 temperature=495.822 | | Etotal =-9537.619 grad(E)=34.912 E(BOND)=2245.455 E(ANGL)=2061.357 | | E(DIHE)=1503.179 E(IMPR)=177.780 E(VDW )=520.151 E(ELEC)=-16108.675 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=47.545 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2243.673 E(kin)=7319.151 temperature=500.396 | | Etotal =-9562.825 grad(E)=34.599 E(BOND)=2237.990 E(ANGL)=2053.963 | | E(DIHE)=1508.285 E(IMPR)=178.106 E(VDW )=571.471 E(ELEC)=-16174.381 | | E(HARM)=0.000 E(CDIH)=15.581 E(NCS )=0.000 E(NOE )=46.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.653 E(kin)=43.848 temperature=2.998 | | Etotal =53.306 grad(E)=0.262 E(BOND)=48.190 E(ANGL)=43.481 | | E(DIHE)=6.838 E(IMPR)=8.993 E(VDW )=94.583 E(ELEC)=106.219 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=9.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1799.259 E(kin)=7324.179 temperature=500.740 | | Etotal =-9123.438 grad(E)=35.127 E(BOND)=2305.370 E(ANGL)=2047.089 | | E(DIHE)=1566.454 E(IMPR)=172.344 E(VDW )=637.199 E(ELEC)=-15913.801 | | E(HARM)=0.000 E(CDIH)=14.729 E(NCS )=0.000 E(NOE )=47.178 | | 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 800 steps ----------------------- | E(kin)+E(total)=463.260 E(kin)=51.060 temperature=3.491 | | Etotal =460.658 grad(E)=0.624 E(BOND)=73.845 E(ANGL)=45.705 | | E(DIHE)=82.630 E(IMPR)=15.332 E(VDW )=97.844 E(ELEC)=306.770 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=8.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2292.490 E(kin)=7350.772 temperature=502.558 | | Etotal =-9643.261 grad(E)=34.426 E(BOND)=2175.921 E(ANGL)=2034.513 | | E(DIHE)=1508.250 E(IMPR)=166.616 E(VDW )=432.164 E(ELEC)=-16015.955 | | E(HARM)=0.000 E(CDIH)=16.552 E(NCS )=0.000 E(NOE )=38.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2280.959 E(kin)=7314.981 temperature=500.111 | | Etotal =-9595.941 grad(E)=34.580 E(BOND)=2225.859 E(ANGL)=2033.465 | | E(DIHE)=1523.273 E(IMPR)=173.349 E(VDW )=497.367 E(ELEC)=-16103.620 | | E(HARM)=0.000 E(CDIH)=13.606 E(NCS )=0.000 E(NOE )=40.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.540 E(kin)=25.591 temperature=1.750 | | Etotal =26.674 grad(E)=0.170 E(BOND)=37.074 E(ANGL)=33.247 | | E(DIHE)=10.220 E(IMPR)=6.497 E(VDW )=24.789 E(ELEC)=44.458 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=7.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1827.594 E(kin)=7323.638 temperature=500.703 | | Etotal =-9151.232 grad(E)=35.095 E(BOND)=2300.693 E(ANGL)=2046.288 | | E(DIHE)=1563.914 E(IMPR)=172.403 E(VDW )=628.973 E(ELEC)=-15924.967 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=46.800 | | 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 850 steps ----------------------- | E(kin)+E(total)=463.506 E(kin)=49.970 temperature=3.416 | | Etotal =460.571 grad(E)=0.620 E(BOND)=74.587 E(ANGL)=45.181 | | E(DIHE)=80.842 E(IMPR)=14.959 E(VDW )=100.643 E(ELEC)=301.137 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=8.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2240.046 E(kin)=7294.898 temperature=498.738 | | Etotal =-9534.944 grad(E)=34.493 E(BOND)=2205.483 E(ANGL)=2076.551 | | E(DIHE)=1489.207 E(IMPR)=162.291 E(VDW )=494.065 E(ELEC)=-16026.188 | | E(HARM)=0.000 E(CDIH)=15.685 E(NCS )=0.000 E(NOE )=47.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2273.754 E(kin)=7305.164 temperature=499.440 | | Etotal =-9578.917 grad(E)=34.657 E(BOND)=2233.691 E(ANGL)=2070.309 | | E(DIHE)=1496.029 E(IMPR)=164.238 E(VDW )=454.686 E(ELEC)=-16063.567 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=49.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.822 E(kin)=42.423 temperature=2.900 | | Etotal =47.356 grad(E)=0.311 E(BOND)=38.526 E(ANGL)=35.221 | | E(DIHE)=6.168 E(IMPR)=2.725 E(VDW )=34.111 E(ELEC)=56.919 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=5.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1852.381 E(kin)=7322.612 temperature=500.633 | | Etotal =-9174.992 grad(E)=35.071 E(BOND)=2296.971 E(ANGL)=2047.622 | | E(DIHE)=1560.143 E(IMPR)=171.949 E(VDW )=619.291 E(ELEC)=-15932.667 | | E(HARM)=0.000 E(CDIH)=14.774 E(NCS )=0.000 E(NOE )=46.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=461.916 E(kin)=49.761 temperature=3.402 | | Etotal =458.326 grad(E)=0.615 E(BOND)=74.647 E(ANGL)=45.023 | | E(DIHE)=80.102 E(IMPR)=14.671 E(VDW )=105.946 E(ELEC)=294.675 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=8.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2297.402 E(kin)=7359.452 temperature=503.151 | | Etotal =-9656.854 grad(E)=34.336 E(BOND)=2153.662 E(ANGL)=2004.028 | | E(DIHE)=1491.032 E(IMPR)=164.254 E(VDW )=560.123 E(ELEC)=-16087.357 | | E(HARM)=0.000 E(CDIH)=17.792 E(NCS )=0.000 E(NOE )=39.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2252.979 E(kin)=7321.889 temperature=500.583 | | Etotal =-9574.868 grad(E)=34.658 E(BOND)=2244.683 E(ANGL)=2054.990 | | E(DIHE)=1492.034 E(IMPR)=168.493 E(VDW )=568.285 E(ELEC)=-16162.197 | | E(HARM)=0.000 E(CDIH)=17.227 E(NCS )=0.000 E(NOE )=41.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.205 E(kin)=40.402 temperature=2.762 | | Etotal =53.769 grad(E)=0.342 E(BOND)=44.639 E(ANGL)=43.847 | | E(DIHE)=4.687 E(IMPR)=4.255 E(VDW )=38.414 E(ELEC)=66.192 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1873.465 E(kin)=7322.574 temperature=500.630 | | Etotal =-9196.039 grad(E)=35.049 E(BOND)=2294.219 E(ANGL)=2048.010 | | E(DIHE)=1556.558 E(IMPR)=171.768 E(VDW )=616.606 E(ELEC)=-15944.747 | | E(HARM)=0.000 E(CDIH)=14.903 E(NCS )=0.000 E(NOE )=46.645 | | 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 950 steps ----------------------- | E(kin)+E(total)=458.472 E(kin)=49.313 temperature=3.371 | | Etotal =455.117 grad(E)=0.611 E(BOND)=74.297 E(ANGL)=44.992 | | E(DIHE)=79.442 E(IMPR)=14.334 E(VDW )=104.121 E(ELEC)=291.754 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=8.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2393.429 E(kin)=7280.035 temperature=497.722 | | Etotal =-9673.464 grad(E)=34.476 E(BOND)=2146.588 E(ANGL)=2060.820 | | E(DIHE)=1503.588 E(IMPR)=165.400 E(VDW )=458.425 E(ELEC)=-16085.577 | | E(HARM)=0.000 E(CDIH)=23.940 E(NCS )=0.000 E(NOE )=53.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2344.150 E(kin)=7324.211 temperature=500.742 | | Etotal =-9668.360 grad(E)=34.552 E(BOND)=2227.997 E(ANGL)=2062.428 | | E(DIHE)=1501.791 E(IMPR)=167.363 E(VDW )=497.660 E(ELEC)=-16183.182 | | E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=39.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.462 E(kin)=54.563 temperature=3.730 | | Etotal =73.672 grad(E)=0.396 E(BOND)=46.730 E(ANGL)=42.869 | | E(DIHE)=3.779 E(IMPR)=7.274 E(VDW )=29.047 E(ELEC)=54.180 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=5.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1896.999 E(kin)=7322.656 temperature=500.636 | | Etotal =-9219.655 grad(E)=35.024 E(BOND)=2290.908 E(ANGL)=2048.731 | | E(DIHE)=1553.820 E(IMPR)=171.547 E(VDW )=610.659 E(ELEC)=-15956.669 | | E(HARM)=0.000 E(CDIH)=15.077 E(NCS )=0.000 E(NOE )=46.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=458.636 E(kin)=49.590 temperature=3.390 | | Etotal =455.679 grad(E)=0.612 E(BOND)=74.576 E(ANGL)=44.998 | | E(DIHE)=78.350 E(IMPR)=14.098 E(VDW )=104.945 E(ELEC)=289.330 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=8.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2245.381 E(kin)=7345.998 temperature=502.231 | | Etotal =-9591.379 grad(E)=34.818 E(BOND)=2175.233 E(ANGL)=2024.669 | | E(DIHE)=1486.481 E(IMPR)=160.018 E(VDW )=491.283 E(ELEC)=-15991.564 | | E(HARM)=0.000 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=52.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2328.595 E(kin)=7297.880 temperature=498.942 | | Etotal =-9626.475 grad(E)=34.616 E(BOND)=2223.770 E(ANGL)=2020.758 | | E(DIHE)=1505.093 E(IMPR)=163.919 E(VDW )=451.260 E(ELEC)=-16055.276 | | E(HARM)=0.000 E(CDIH)=17.102 E(NCS )=0.000 E(NOE )=46.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.973 E(kin)=53.002 temperature=3.624 | | Etotal =67.628 grad(E)=0.251 E(BOND)=48.739 E(ANGL)=40.116 | | E(DIHE)=10.435 E(IMPR)=2.812 E(VDW )=20.946 E(ELEC)=55.940 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=3.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1917.551 E(kin)=7321.476 temperature=500.555 | | Etotal =-9239.027 grad(E)=35.005 E(BOND)=2287.711 E(ANGL)=2047.399 | | E(DIHE)=1551.500 E(IMPR)=171.184 E(VDW )=603.068 E(ELEC)=-15961.365 | | E(HARM)=0.000 E(CDIH)=15.174 E(NCS )=0.000 E(NOE )=46.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=457.033 E(kin)=50.037 temperature=3.421 | | Etotal =453.298 grad(E)=0.606 E(BOND)=74.929 E(ANGL)=45.173 | | E(DIHE)=77.196 E(IMPR)=13.868 E(VDW )=107.991 E(ELEC)=283.400 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=8.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2302.036 E(kin)=7257.400 temperature=496.174 | | Etotal =-9559.437 grad(E)=35.035 E(BOND)=2243.542 E(ANGL)=2056.738 | | E(DIHE)=1496.387 E(IMPR)=166.526 E(VDW )=456.082 E(ELEC)=-16038.276 | | E(HARM)=0.000 E(CDIH)=15.692 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.459 E(kin)=7318.650 temperature=500.362 | | Etotal =-9615.109 grad(E)=34.621 E(BOND)=2222.641 E(ANGL)=2042.593 | | E(DIHE)=1503.827 E(IMPR)=168.640 E(VDW )=433.752 E(ELEC)=-16047.870 | | E(HARM)=0.000 E(CDIH)=17.535 E(NCS )=0.000 E(NOE )=43.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.180 E(kin)=40.140 temperature=2.744 | | Etotal =43.350 grad(E)=0.276 E(BOND)=36.376 E(ANGL)=34.740 | | E(DIHE)=9.326 E(IMPR)=3.896 E(VDW )=28.695 E(ELEC)=29.020 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=5.792 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1934.774 E(kin)=7321.347 temperature=500.546 | | Etotal =-9256.122 grad(E)=34.987 E(BOND)=2284.753 E(ANGL)=2047.180 | | E(DIHE)=1549.333 E(IMPR)=171.068 E(VDW )=595.372 E(ELEC)=-15965.297 | | E(HARM)=0.000 E(CDIH)=15.281 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 1100 steps ----------------------- | E(kin)+E(total)=453.476 E(kin)=49.633 temperature=3.393 | | Etotal =449.846 grad(E)=0.600 E(BOND)=74.853 E(ANGL)=44.762 | | E(DIHE)=76.098 E(IMPR)=13.585 E(VDW )=111.415 E(ELEC)=277.539 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=8.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2371.794 E(kin)=7274.654 temperature=497.354 | | Etotal =-9646.448 grad(E)=34.823 E(BOND)=2233.278 E(ANGL)=2025.882 | | E(DIHE)=1488.476 E(IMPR)=163.962 E(VDW )=464.190 E(ELEC)=-16084.484 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=53.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2305.404 E(kin)=7322.264 temperature=500.609 | | Etotal =-9627.669 grad(E)=34.579 E(BOND)=2230.393 E(ANGL)=2034.107 | | E(DIHE)=1485.137 E(IMPR)=162.923 E(VDW )=458.326 E(ELEC)=-16056.389 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=43.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.379 E(kin)=47.931 temperature=3.277 | | Etotal =57.287 grad(E)=0.341 E(BOND)=45.119 E(ANGL)=35.801 | | E(DIHE)=7.357 E(IMPR)=4.990 E(VDW )=28.129 E(ELEC)=37.882 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=6.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1950.889 E(kin)=7321.387 temperature=500.549 | | Etotal =-9272.276 grad(E)=34.970 E(BOND)=2282.390 E(ANGL)=2046.612 | | E(DIHE)=1546.541 E(IMPR)=170.714 E(VDW )=589.414 E(ELEC)=-15969.257 | | E(HARM)=0.000 E(CDIH)=15.227 E(NCS )=0.000 E(NOE )=46.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=449.937 E(kin)=49.561 temperature=3.388 | | Etotal =446.595 grad(E)=0.597 E(BOND)=74.637 E(ANGL)=44.490 | | E(DIHE)=75.584 E(IMPR)=13.430 E(VDW )=112.646 E(ELEC)=272.188 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=8.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2251.516 E(kin)=7263.706 temperature=496.605 | | Etotal =-9515.222 grad(E)=35.075 E(BOND)=2253.781 E(ANGL)=2087.397 | | E(DIHE)=1484.107 E(IMPR)=174.522 E(VDW )=484.020 E(ELEC)=-16048.385 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=37.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.124 E(kin)=7299.015 temperature=499.019 | | Etotal =-9560.138 grad(E)=34.652 E(BOND)=2227.173 E(ANGL)=2041.760 | | E(DIHE)=1484.083 E(IMPR)=161.183 E(VDW )=468.330 E(ELEC)=-16000.620 | | E(HARM)=0.000 E(CDIH)=14.021 E(NCS )=0.000 E(NOE )=43.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.990 E(kin)=54.351 temperature=3.716 | | Etotal =55.565 grad(E)=0.432 E(BOND)=39.046 E(ANGL)=41.827 | | E(DIHE)=5.331 E(IMPR)=5.306 E(VDW )=32.517 E(ELEC)=54.869 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=7.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1963.815 E(kin)=7320.455 temperature=500.485 | | Etotal =-9284.270 grad(E)=34.956 E(BOND)=2280.089 E(ANGL)=2046.410 | | E(DIHE)=1543.939 E(IMPR)=170.317 E(VDW )=584.369 E(ELEC)=-15970.564 | | E(HARM)=0.000 E(CDIH)=15.177 E(NCS )=0.000 E(NOE )=45.993 | | 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 1200 steps ----------------------- | E(kin)+E(total)=444.887 E(kin)=49.970 temperature=3.416 | | Etotal =441.105 grad(E)=0.595 E(BOND)=74.323 E(ANGL)=44.393 | | E(DIHE)=75.046 E(IMPR)=13.328 E(VDW )=113.092 E(ELEC)=266.766 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=8.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2217.167 E(kin)=7302.753 temperature=499.275 | | Etotal =-9519.920 grad(E)=34.735 E(BOND)=2259.270 E(ANGL)=2044.875 | | E(DIHE)=1502.444 E(IMPR)=167.888 E(VDW )=379.303 E(ELEC)=-15926.457 | | E(HARM)=0.000 E(CDIH)=10.768 E(NCS )=0.000 E(NOE )=41.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2259.029 E(kin)=7309.896 temperature=499.763 | | Etotal =-9568.925 grad(E)=34.609 E(BOND)=2227.212 E(ANGL)=2027.286 | | E(DIHE)=1502.008 E(IMPR)=166.086 E(VDW )=472.041 E(ELEC)=-16016.338 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=38.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.308 E(kin)=41.377 temperature=2.829 | | Etotal =47.601 grad(E)=0.306 E(BOND)=35.209 E(ANGL)=36.599 | | E(DIHE)=7.131 E(IMPR)=2.353 E(VDW )=36.089 E(ELEC)=44.224 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=7.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1975.624 E(kin)=7320.033 temperature=500.456 | | Etotal =-9295.656 grad(E)=34.942 E(BOND)=2277.974 E(ANGL)=2045.645 | | E(DIHE)=1542.262 E(IMPR)=170.148 E(VDW )=579.875 E(ELEC)=-15972.395 | | E(HARM)=0.000 E(CDIH)=15.135 E(NCS )=0.000 E(NOE )=45.700 | | 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 1250 steps ----------------------- | E(kin)+E(total)=439.745 E(kin)=49.698 temperature=3.398 | | Etotal =435.882 grad(E)=0.590 E(BOND)=73.891 E(ANGL)=44.267 | | E(DIHE)=74.001 E(IMPR)=13.094 E(VDW )=113.203 E(ELEC)=261.679 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=8.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2200.177 E(kin)=7345.672 temperature=502.209 | | Etotal =-9545.849 grad(E)=34.620 E(BOND)=2218.213 E(ANGL)=1997.631 | | E(DIHE)=1498.954 E(IMPR)=177.561 E(VDW )=449.740 E(ELEC)=-15951.398 | | E(HARM)=0.000 E(CDIH)=14.528 E(NCS )=0.000 E(NOE )=48.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2243.636 E(kin)=7311.997 temperature=499.907 | | Etotal =-9555.634 grad(E)=34.652 E(BOND)=2229.316 E(ANGL)=2026.237 | | E(DIHE)=1500.560 E(IMPR)=168.662 E(VDW )=367.578 E(ELEC)=-15904.656 | | E(HARM)=0.000 E(CDIH)=16.439 E(NCS )=0.000 E(NOE )=40.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.762 E(kin)=36.970 temperature=2.528 | | Etotal =47.867 grad(E)=0.297 E(BOND)=40.793 E(ANGL)=29.253 | | E(DIHE)=5.767 E(IMPR)=5.329 E(VDW )=56.575 E(ELEC)=35.151 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=5.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1985.932 E(kin)=7319.724 temperature=500.435 | | Etotal =-9305.655 grad(E)=34.931 E(BOND)=2276.102 E(ANGL)=2044.898 | | E(DIHE)=1540.658 E(IMPR)=170.091 E(VDW )=571.710 E(ELEC)=-15969.790 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=45.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=434.314 E(kin)=49.293 temperature=3.370 | | Etotal =430.434 grad(E)=0.584 E(BOND)=73.495 E(ANGL)=43.943 | | E(DIHE)=73.014 E(IMPR)=12.885 E(VDW )=118.794 E(ELEC)=257.021 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=8.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2206.850 E(kin)=7345.646 temperature=502.207 | | Etotal =-9552.497 grad(E)=34.558 E(BOND)=2238.909 E(ANGL)=1994.868 | | E(DIHE)=1498.025 E(IMPR)=179.218 E(VDW )=495.753 E(ELEC)=-16023.212 | | E(HARM)=0.000 E(CDIH)=18.305 E(NCS )=0.000 E(NOE )=45.637 | | 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)=-2222.996 E(kin)=7314.042 temperature=500.047 | | Etotal =-9537.037 grad(E)=34.733 E(BOND)=2244.142 E(ANGL)=2030.703 | | E(DIHE)=1495.242 E(IMPR)=179.143 E(VDW )=473.868 E(ELEC)=-16022.312 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=46.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.788 E(kin)=41.140 temperature=2.813 | | Etotal =47.379 grad(E)=0.178 E(BOND)=45.842 E(ANGL)=35.825 | | E(DIHE)=5.408 E(IMPR)=4.337 E(VDW )=30.071 E(ELEC)=38.194 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=4.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1994.712 E(kin)=7319.513 temperature=500.421 | | Etotal =-9314.225 grad(E)=34.924 E(BOND)=2274.919 E(ANGL)=2044.373 | | E(DIHE)=1538.976 E(IMPR)=170.426 E(VDW )=568.086 E(ELEC)=-15971.735 | | E(HARM)=0.000 E(CDIH)=15.201 E(NCS )=0.000 E(NOE )=45.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=428.581 E(kin)=49.027 temperature=3.352 | | Etotal =424.740 grad(E)=0.575 E(BOND)=72.909 E(ANGL)=43.752 | | E(DIHE)=72.168 E(IMPR)=12.787 E(VDW )=118.170 E(ELEC)=252.518 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=8.246 | | 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 571194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2388.020 E(kin)=7358.155 temperature=503.063 | | Etotal =-9746.174 grad(E)=34.374 E(BOND)=2232.382 E(ANGL)=1987.408 | | E(DIHE)=1495.835 E(IMPR)=167.066 E(VDW )=453.634 E(ELEC)=-16161.468 | | E(HARM)=0.000 E(CDIH)=26.583 E(NCS )=0.000 E(NOE )=52.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2289.123 E(kin)=7335.738 temperature=501.530 | | Etotal =-9624.861 grad(E)=34.649 E(BOND)=2231.894 E(ANGL)=2047.750 | | E(DIHE)=1495.202 E(IMPR)=167.615 E(VDW )=429.433 E(ELEC)=-16056.557 | | E(HARM)=0.000 E(CDIH)=14.015 E(NCS )=0.000 E(NOE )=45.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.025 E(kin)=30.757 temperature=2.103 | | Etotal =67.663 grad(E)=0.209 E(BOND)=38.752 E(ANGL)=38.302 | | E(DIHE)=9.609 E(IMPR)=4.551 E(VDW )=31.694 E(ELEC)=68.777 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=4.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2005.227 E(kin)=7320.093 temperature=500.460 | | Etotal =-9325.319 grad(E)=34.914 E(BOND)=2273.382 E(ANGL)=2044.493 | | E(DIHE)=1537.412 E(IMPR)=170.326 E(VDW )=563.134 E(ELEC)=-15974.764 | | E(HARM)=0.000 E(CDIH)=15.158 E(NCS )=0.000 E(NOE )=45.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=424.527 E(kin)=48.587 temperature=3.322 | | Etotal =421.245 grad(E)=0.569 E(BOND)=72.410 E(ANGL)=43.573 | | E(DIHE)=71.355 E(IMPR)=12.597 E(VDW )=119.010 E(ELEC)=248.807 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=8.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2327.922 E(kin)=7285.798 temperature=498.116 | | Etotal =-9613.720 grad(E)=34.493 E(BOND)=2313.875 E(ANGL)=1995.637 | | E(DIHE)=1469.202 E(IMPR)=172.573 E(VDW )=354.289 E(ELEC)=-15976.584 | | E(HARM)=0.000 E(CDIH)=16.642 E(NCS )=0.000 E(NOE )=40.646 | | 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)=-2351.526 E(kin)=7303.277 temperature=499.311 | | Etotal =-9654.804 grad(E)=34.638 E(BOND)=2228.608 E(ANGL)=2031.633 | | E(DIHE)=1478.749 E(IMPR)=170.445 E(VDW )=408.385 E(ELEC)=-16031.557 | | E(HARM)=0.000 E(CDIH)=11.752 E(NCS )=0.000 E(NOE )=47.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.469 E(kin)=49.913 temperature=3.412 | | Etotal =63.849 grad(E)=0.322 E(BOND)=48.190 E(ANGL)=30.649 | | E(DIHE)=10.413 E(IMPR)=3.636 E(VDW )=40.674 E(ELEC)=54.375 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=7.149 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2017.168 E(kin)=7319.513 temperature=500.421 | | Etotal =-9336.681 grad(E)=34.905 E(BOND)=2271.838 E(ANGL)=2044.050 | | E(DIHE)=1535.390 E(IMPR)=170.330 E(VDW )=557.798 E(ELEC)=-15976.723 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=45.595 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=421.983 E(kin)=48.730 temperature=3.332 | | Etotal =418.430 grad(E)=0.564 E(BOND)=72.175 E(ANGL)=43.256 | | E(DIHE)=70.953 E(IMPR)=12.396 E(VDW )=120.538 E(ELEC)=244.907 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=8.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2175.169 E(kin)=7340.908 temperature=501.883 | | Etotal =-9516.077 grad(E)=34.946 E(BOND)=2328.036 E(ANGL)=2025.361 | | E(DIHE)=1482.701 E(IMPR)=165.162 E(VDW )=360.665 E(ELEC)=-15924.569 | | E(HARM)=0.000 E(CDIH)=15.407 E(NCS )=0.000 E(NOE )=31.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2215.287 E(kin)=7297.811 temperature=498.937 | | Etotal =-9513.098 grad(E)=34.885 E(BOND)=2249.197 E(ANGL)=2030.082 | | E(DIHE)=1472.880 E(IMPR)=171.557 E(VDW )=392.795 E(ELEC)=-15888.010 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=43.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.959 E(kin)=35.683 temperature=2.440 | | Etotal =44.229 grad(E)=0.179 E(BOND)=40.993 E(ANGL)=36.531 | | E(DIHE)=3.777 E(IMPR)=4.181 E(VDW )=20.495 E(ELEC)=45.275 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=5.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2023.772 E(kin)=7318.789 temperature=500.371 | | Etotal =-9342.561 grad(E)=34.904 E(BOND)=2271.083 E(ANGL)=2043.584 | | E(DIHE)=1533.306 E(IMPR)=170.371 E(VDW )=552.298 E(ELEC)=-15973.765 | | E(HARM)=0.000 E(CDIH)=15.044 E(NCS )=0.000 E(NOE )=45.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=416.492 E(kin)=48.509 temperature=3.316 | | Etotal =412.693 grad(E)=0.556 E(BOND)=71.471 E(ANGL)=43.122 | | E(DIHE)=70.660 E(IMPR)=12.213 E(VDW )=122.214 E(ELEC)=241.458 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=8.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2164.606 E(kin)=7370.520 temperature=503.908 | | Etotal =-9535.126 grad(E)=34.678 E(BOND)=2238.117 E(ANGL)=2056.472 | | E(DIHE)=1477.780 E(IMPR)=166.595 E(VDW )=356.726 E(ELEC)=-15885.927 | | E(HARM)=0.000 E(CDIH)=12.125 E(NCS )=0.000 E(NOE )=42.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2200.263 E(kin)=7312.240 temperature=499.923 | | Etotal =-9512.503 grad(E)=34.876 E(BOND)=2256.537 E(ANGL)=2059.613 | | E(DIHE)=1479.245 E(IMPR)=164.168 E(VDW )=335.104 E(ELEC)=-15866.637 | | E(HARM)=0.000 E(CDIH)=17.777 E(NCS )=0.000 E(NOE )=41.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.571 E(kin)=52.368 temperature=3.580 | | Etotal =66.824 grad(E)=0.231 E(BOND)=43.272 E(ANGL)=36.898 | | E(DIHE)=4.909 E(IMPR)=3.094 E(VDW )=12.871 E(ELEC)=47.051 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2029.465 E(kin)=7318.578 temperature=500.357 | | Etotal =-9348.043 grad(E)=34.903 E(BOND)=2270.614 E(ANGL)=2044.101 | | E(DIHE)=1531.562 E(IMPR)=170.171 E(VDW )=545.292 E(ELEC)=-15970.310 | | E(HARM)=0.000 E(CDIH)=15.132 E(NCS )=0.000 E(NOE )=45.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=410.993 E(kin)=48.652 temperature=3.326 | | Etotal =407.268 grad(E)=0.548 E(BOND)=70.784 E(ANGL)=43.028 | | E(DIHE)=70.170 E(IMPR)=12.077 E(VDW )=126.224 E(ELEC)=238.435 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2174.377 E(kin)=7311.355 temperature=499.863 | | Etotal =-9485.732 grad(E)=34.956 E(BOND)=2242.403 E(ANGL)=2106.750 | | E(DIHE)=1471.824 E(IMPR)=173.948 E(VDW )=475.825 E(ELEC)=-16005.740 | | E(HARM)=0.000 E(CDIH)=14.156 E(NCS )=0.000 E(NOE )=35.102 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2203.536 E(kin)=7313.610 temperature=500.017 | | Etotal =-9517.145 grad(E)=34.934 E(BOND)=2254.901 E(ANGL)=2000.068 | | E(DIHE)=1483.932 E(IMPR)=173.510 E(VDW )=442.706 E(ELEC)=-15930.084 | | E(HARM)=0.000 E(CDIH)=15.991 E(NCS )=0.000 E(NOE )=41.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.557 E(kin)=46.244 temperature=3.162 | | Etotal =50.141 grad(E)=0.209 E(BOND)=53.320 E(ANGL)=45.430 | | E(DIHE)=5.121 E(IMPR)=5.150 E(VDW )=49.369 E(ELEC)=48.334 | | E(HARM)=0.000 E(CDIH)=4.006 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 1600 steps ----------------------------- | E(kin)+E(total)=-2034.905 E(kin)=7318.423 temperature=500.346 | | Etotal =-9353.328 grad(E)=34.904 E(BOND)=2270.123 E(ANGL)=2042.725 | | E(DIHE)=1530.074 E(IMPR)=170.275 E(VDW )=542.086 E(ELEC)=-15969.053 | | E(HARM)=0.000 E(CDIH)=15.159 E(NCS )=0.000 E(NOE )=45.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=405.684 E(kin)=48.586 temperature=3.322 | | Etotal =402.030 grad(E)=0.541 E(BOND)=70.357 E(ANGL)=43.781 | | E(DIHE)=69.566 E(IMPR)=11.936 E(VDW )=125.815 E(ELEC)=234.939 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=7.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2286.455 E(kin)=7297.128 temperature=498.890 | | Etotal =-9583.584 grad(E)=34.538 E(BOND)=2204.878 E(ANGL)=2021.179 | | E(DIHE)=1471.595 E(IMPR)=181.624 E(VDW )=411.887 E(ELEC)=-15934.682 | | E(HARM)=0.000 E(CDIH)=20.876 E(NCS )=0.000 E(NOE )=39.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2270.614 E(kin)=7325.591 temperature=500.836 | | Etotal =-9596.205 grad(E)=34.863 E(BOND)=2247.926 E(ANGL)=2010.322 | | E(DIHE)=1475.532 E(IMPR)=170.597 E(VDW )=391.103 E(ELEC)=-15944.901 | | E(HARM)=0.000 E(CDIH)=13.153 E(NCS )=0.000 E(NOE )=40.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.749 E(kin)=42.213 temperature=2.886 | | Etotal =53.314 grad(E)=0.208 E(BOND)=33.438 E(ANGL)=44.502 | | E(DIHE)=7.227 E(IMPR)=9.013 E(VDW )=23.416 E(ELEC)=33.797 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=2.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2042.048 E(kin)=7318.640 temperature=500.361 | | Etotal =-9360.688 grad(E)=34.903 E(BOND)=2269.451 E(ANGL)=2041.743 | | E(DIHE)=1528.421 E(IMPR)=170.285 E(VDW )=537.511 E(ELEC)=-15968.321 | | E(HARM)=0.000 E(CDIH)=15.098 E(NCS )=0.000 E(NOE )=45.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=401.626 E(kin)=48.421 temperature=3.310 | | Etotal =398.183 grad(E)=0.534 E(BOND)=69.631 E(ANGL)=44.154 | | E(DIHE)=69.151 E(IMPR)=11.858 E(VDW )=126.634 E(ELEC)=231.464 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=7.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2245.844 E(kin)=7269.253 temperature=496.984 | | Etotal =-9515.097 grad(E)=35.033 E(BOND)=2242.636 E(ANGL)=2003.937 | | E(DIHE)=1467.688 E(IMPR)=180.630 E(VDW )=450.814 E(ELEC)=-15926.158 | | E(HARM)=0.000 E(CDIH)=20.509 E(NCS )=0.000 E(NOE )=44.846 | | 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)=-2265.484 E(kin)=7309.942 temperature=499.766 | | Etotal =-9575.426 grad(E)=34.862 E(BOND)=2245.383 E(ANGL)=1993.130 | | E(DIHE)=1482.760 E(IMPR)=166.921 E(VDW )=426.954 E(ELEC)=-15947.183 | | E(HARM)=0.000 E(CDIH)=14.033 E(NCS )=0.000 E(NOE )=42.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.897 E(kin)=39.427 temperature=2.696 | | Etotal =42.664 grad(E)=0.243 E(BOND)=38.849 E(ANGL)=34.413 | | E(DIHE)=11.282 E(IMPR)=10.263 E(VDW )=18.505 E(ELEC)=32.590 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2048.619 E(kin)=7318.384 temperature=500.344 | | Etotal =-9367.004 grad(E)=34.902 E(BOND)=2268.743 E(ANGL)=2040.314 | | E(DIHE)=1527.078 E(IMPR)=170.186 E(VDW )=534.259 E(ELEC)=-15967.699 | | E(HARM)=0.000 E(CDIH)=15.067 E(NCS )=0.000 E(NOE )=45.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=397.487 E(kin)=48.203 temperature=3.296 | | Etotal =394.026 grad(E)=0.528 E(BOND)=69.042 E(ANGL)=44.660 | | E(DIHE)=68.589 E(IMPR)=11.828 E(VDW )=126.188 E(ELEC)=228.131 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=7.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2193.620 E(kin)=7370.530 temperature=503.909 | | Etotal =-9564.150 grad(E)=34.859 E(BOND)=2298.607 E(ANGL)=1962.693 | | E(DIHE)=1498.485 E(IMPR)=171.159 E(VDW )=359.098 E(ELEC)=-15909.036 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=42.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2220.155 E(kin)=7308.992 temperature=499.701 | | Etotal =-9529.147 grad(E)=34.896 E(BOND)=2256.013 E(ANGL)=2023.143 | | E(DIHE)=1490.303 E(IMPR)=177.497 E(VDW )=380.042 E(ELEC)=-15907.051 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=38.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.125 E(kin)=43.750 temperature=2.991 | | Etotal =44.891 grad(E)=0.279 E(BOND)=37.983 E(ANGL)=42.483 | | E(DIHE)=12.377 E(IMPR)=4.082 E(VDW )=41.858 E(ELEC)=50.655 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=6.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2053.520 E(kin)=7318.116 temperature=500.325 | | Etotal =-9371.636 grad(E)=34.901 E(BOND)=2268.379 E(ANGL)=2039.823 | | E(DIHE)=1526.027 E(IMPR)=170.395 E(VDW )=529.853 E(ELEC)=-15965.966 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=44.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=392.821 E(kin)=48.106 temperature=3.289 | | Etotal =389.368 grad(E)=0.522 E(BOND)=68.383 E(ANGL)=44.691 | | E(DIHE)=67.911 E(IMPR)=11.742 E(VDW )=127.196 E(ELEC)=225.238 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2235.965 E(kin)=7401.798 temperature=506.046 | | Etotal =-9637.763 grad(E)=34.201 E(BOND)=2156.764 E(ANGL)=2013.565 | | E(DIHE)=1531.493 E(IMPR)=167.566 E(VDW )=381.041 E(ELEC)=-15934.625 | | E(HARM)=0.000 E(CDIH)=13.219 E(NCS )=0.000 E(NOE )=33.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.626 E(kin)=7317.690 temperature=500.296 | | Etotal =-9581.317 grad(E)=34.723 E(BOND)=2234.902 E(ANGL)=2019.544 | | E(DIHE)=1510.211 E(IMPR)=173.169 E(VDW )=378.218 E(ELEC)=-15951.249 | | E(HARM)=0.000 E(CDIH)=12.793 E(NCS )=0.000 E(NOE )=41.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.338 E(kin)=53.837 temperature=3.681 | | Etotal =58.946 grad(E)=0.291 E(BOND)=45.806 E(ANGL)=44.320 | | E(DIHE)=11.714 E(IMPR)=7.161 E(VDW )=19.778 E(ELEC)=36.047 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=6.351 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2059.357 E(kin)=7318.104 temperature=500.324 | | Etotal =-9377.461 grad(E)=34.896 E(BOND)=2267.449 E(ANGL)=2039.260 | | E(DIHE)=1525.588 E(IMPR)=170.472 E(VDW )=525.641 E(ELEC)=-15965.557 | | E(HARM)=0.000 E(CDIH)=14.930 E(NCS )=0.000 E(NOE )=44.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=388.913 E(kin)=48.275 temperature=3.300 | | Etotal =385.591 grad(E)=0.518 E(BOND)=68.080 E(ANGL)=44.805 | | E(DIHE)=67.040 E(IMPR)=11.648 E(VDW )=127.911 E(ELEC)=222.182 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=7.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2386.624 E(kin)=7333.716 temperature=501.392 | | Etotal =-9720.341 grad(E)=34.468 E(BOND)=2191.348 E(ANGL)=2041.809 | | E(DIHE)=1486.332 E(IMPR)=174.468 E(VDW )=408.556 E(ELEC)=-16072.951 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=35.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2355.948 E(kin)=7330.685 temperature=501.185 | | Etotal =-9686.634 grad(E)=34.666 E(BOND)=2227.655 E(ANGL)=2037.422 | | E(DIHE)=1493.868 E(IMPR)=166.057 E(VDW )=385.049 E(ELEC)=-16046.430 | | E(HARM)=0.000 E(CDIH)=14.495 E(NCS )=0.000 E(NOE )=35.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.113 E(kin)=49.844 temperature=3.408 | | Etotal =71.425 grad(E)=0.333 E(BOND)=40.314 E(ANGL)=30.090 | | E(DIHE)=11.665 E(IMPR)=4.382 E(VDW )=30.446 E(ELEC)=57.100 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=2.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2067.373 E(kin)=7318.444 temperature=500.348 | | Etotal =-9385.817 grad(E)=34.890 E(BOND)=2266.374 E(ANGL)=2039.210 | | E(DIHE)=1524.730 E(IMPR)=170.352 E(VDW )=521.841 E(ELEC)=-15967.743 | | E(HARM)=0.000 E(CDIH)=14.918 E(NCS )=0.000 E(NOE )=44.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=386.782 E(kin)=48.361 temperature=3.306 | | Etotal =383.814 grad(E)=0.515 E(BOND)=67.788 E(ANGL)=44.472 | | E(DIHE)=66.355 E(IMPR)=11.534 E(VDW )=128.311 E(ELEC)=219.752 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=7.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2490.156 E(kin)=7307.984 temperature=499.632 | | Etotal =-9798.140 grad(E)=34.604 E(BOND)=2162.023 E(ANGL)=1969.393 | | E(DIHE)=1450.389 E(IMPR)=178.023 E(VDW )=422.017 E(ELEC)=-16038.318 | | E(HARM)=0.000 E(CDIH)=12.110 E(NCS )=0.000 E(NOE )=46.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2443.268 E(kin)=7326.048 temperature=500.867 | | Etotal =-9769.316 grad(E)=34.665 E(BOND)=2227.139 E(ANGL)=2010.345 | | E(DIHE)=1471.724 E(IMPR)=172.776 E(VDW )=387.783 E(ELEC)=-16095.566 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=42.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.395 E(kin)=36.424 temperature=2.490 | | Etotal =45.170 grad(E)=0.165 E(BOND)=35.031 E(ANGL)=38.312 | | E(DIHE)=12.487 E(IMPR)=4.497 E(VDW )=39.482 E(ELEC)=53.474 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=4.263 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2077.265 E(kin)=7318.644 temperature=500.361 | | Etotal =-9395.909 grad(E)=34.884 E(BOND)=2265.341 E(ANGL)=2038.450 | | E(DIHE)=1523.336 E(IMPR)=170.416 E(VDW )=518.313 E(ELEC)=-15971.107 | | E(HARM)=0.000 E(CDIH)=14.884 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=386.415 E(kin)=48.100 temperature=3.289 | | Etotal =383.743 grad(E)=0.510 E(BOND)=67.424 E(ANGL)=44.561 | | E(DIHE)=66.055 E(IMPR)=11.411 E(VDW )=128.577 E(ELEC)=217.977 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=7.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2380.380 E(kin)=7347.686 temperature=502.347 | | Etotal =-9728.067 grad(E)=34.557 E(BOND)=2209.772 E(ANGL)=2043.161 | | E(DIHE)=1445.962 E(IMPR)=166.638 E(VDW )=273.720 E(ELEC)=-15911.642 | | E(HARM)=0.000 E(CDIH)=10.549 E(NCS )=0.000 E(NOE )=33.774 | | 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)=-2435.290 E(kin)=7301.301 temperature=499.176 | | Etotal =-9736.591 grad(E)=34.658 E(BOND)=2228.565 E(ANGL)=1977.533 | | E(DIHE)=1459.354 E(IMPR)=164.854 E(VDW )=350.253 E(ELEC)=-15972.795 | | E(HARM)=0.000 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=40.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.308 E(kin)=39.480 temperature=2.699 | | Etotal =48.375 grad(E)=0.132 E(BOND)=27.159 E(ANGL)=39.740 | | E(DIHE)=10.197 E(IMPR)=6.758 E(VDW )=33.849 E(ELEC)=50.656 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=6.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2086.445 E(kin)=7318.200 temperature=500.331 | | Etotal =-9404.644 grad(E)=34.878 E(BOND)=2264.398 E(ANGL)=2036.888 | | E(DIHE)=1521.695 E(IMPR)=170.274 E(VDW )=514.004 E(ELEC)=-15971.150 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=44.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=385.646 E(kin)=47.977 temperature=3.280 | | Etotal =382.678 grad(E)=0.505 E(BOND)=66.949 E(ANGL)=45.475 | | E(DIHE)=66.003 E(IMPR)=11.350 E(VDW )=129.781 E(ELEC)=215.317 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=7.858 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2350.717 E(kin)=7306.007 temperature=499.497 | | Etotal =-9656.725 grad(E)=34.402 E(BOND)=2168.966 E(ANGL)=2019.887 | | E(DIHE)=1477.360 E(IMPR)=176.546 E(VDW )=361.171 E(ELEC)=-15926.493 | | E(HARM)=0.000 E(CDIH)=18.205 E(NCS )=0.000 E(NOE )=47.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2364.918 E(kin)=7307.748 temperature=499.616 | | Etotal =-9672.666 grad(E)=34.736 E(BOND)=2229.355 E(ANGL)=2015.987 | | E(DIHE)=1470.689 E(IMPR)=172.362 E(VDW )=361.127 E(ELEC)=-15976.093 | | E(HARM)=0.000 E(CDIH)=16.521 E(NCS )=0.000 E(NOE )=37.387 | | 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)=25.175 E(kin)=38.824 temperature=2.654 | | Etotal =43.292 grad(E)=0.219 E(BOND)=32.861 E(ANGL)=26.285 | | E(DIHE)=8.925 E(IMPR)=6.951 E(VDW )=36.270 E(ELEC)=68.298 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=3.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2093.406 E(kin)=7317.938 temperature=500.313 | | Etotal =-9411.345 grad(E)=34.875 E(BOND)=2263.522 E(ANGL)=2036.366 | | E(DIHE)=1520.420 E(IMPR)=170.326 E(VDW )=510.182 E(ELEC)=-15971.274 | | E(HARM)=0.000 E(CDIH)=14.925 E(NCS )=0.000 E(NOE )=44.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=383.289 E(kin)=47.797 temperature=3.268 | | Etotal =380.236 grad(E)=0.501 E(BOND)=66.536 E(ANGL)=45.213 | | E(DIHE)=65.672 E(IMPR)=11.266 E(VDW )=130.478 E(ELEC)=212.884 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=7.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4907 SELRPN: 0 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.02797 0.01954 -0.01935 ang. mom. [amu A/ps] : 233866.91977 -30713.27648 177580.56672 kin. ener. [Kcal/mol] : 0.45106 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 12316 exclusions, 4145 interactions(1-4) and 8171 GB exclusions NBONDS: found 577517 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)=-1191.179 E(kin)=7392.705 temperature=505.425 | | Etotal =-8583.884 grad(E)=33.978 E(BOND)=2131.183 E(ANGL)=2074.985 | | E(DIHE)=2462.267 E(IMPR)=247.164 E(VDW )=361.171 E(ELEC)=-15926.493 | | E(HARM)=0.000 E(CDIH)=18.205 E(NCS )=0.000 E(NOE )=47.633 | | 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 577340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1421.241 E(kin)=7291.860 temperature=498.530 | | Etotal =-8713.101 grad(E)=34.826 E(BOND)=2276.572 E(ANGL)=2045.909 | | E(DIHE)=2298.393 E(IMPR)=224.548 E(VDW )=321.276 E(ELEC)=-15933.135 | | E(HARM)=0.000 E(CDIH)=17.641 E(NCS )=0.000 E(NOE )=35.696 | | 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)=-1314.496 E(kin)=7341.421 temperature=501.918 | | Etotal =-8655.917 grad(E)=35.097 E(BOND)=2271.675 E(ANGL)=2045.354 | | E(DIHE)=2336.699 E(IMPR)=226.139 E(VDW )=318.260 E(ELEC)=-15912.448 | | E(HARM)=0.000 E(CDIH)=18.605 E(NCS )=0.000 E(NOE )=39.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.985 E(kin)=70.238 temperature=4.802 | | Etotal =102.824 grad(E)=0.596 E(BOND)=47.454 E(ANGL)=48.140 | | E(DIHE)=47.525 E(IMPR)=11.282 E(VDW )=25.944 E(ELEC)=26.453 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1376.748 E(kin)=7358.682 temperature=503.099 | | Etotal =-8735.430 grad(E)=34.908 E(BOND)=2249.858 E(ANGL)=2018.609 | | E(DIHE)=2295.895 E(IMPR)=208.707 E(VDW )=385.903 E(ELEC)=-15944.333 | | E(HARM)=0.000 E(CDIH)=14.060 E(NCS )=0.000 E(NOE )=35.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1412.875 E(kin)=7310.796 temperature=499.825 | | Etotal =-8723.671 grad(E)=34.962 E(BOND)=2253.708 E(ANGL)=2034.176 | | E(DIHE)=2298.576 E(IMPR)=210.395 E(VDW )=314.331 E(ELEC)=-15888.446 | | E(HARM)=0.000 E(CDIH)=17.997 E(NCS )=0.000 E(NOE )=35.591 | | 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)=27.217 E(kin)=47.704 temperature=3.261 | | Etotal =53.909 grad(E)=0.306 E(BOND)=36.939 E(ANGL)=34.994 | | E(DIHE)=7.469 E(IMPR)=7.343 E(VDW )=34.711 E(ELEC)=27.636 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=7.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1363.686 E(kin)=7326.109 temperature=500.872 | | Etotal =-8689.794 grad(E)=35.029 E(BOND)=2262.691 E(ANGL)=2039.765 | | E(DIHE)=2317.638 E(IMPR)=218.267 E(VDW )=316.296 E(ELEC)=-15900.447 | | E(HARM)=0.000 E(CDIH)=18.301 E(NCS )=0.000 E(NOE )=37.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=78.951 E(kin)=61.960 temperature=4.236 | | Etotal =88.810 grad(E)=0.479 E(BOND)=43.461 E(ANGL)=42.453 | | E(DIHE)=38.994 E(IMPR)=12.352 E(VDW )=30.706 E(ELEC)=29.593 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=6.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1339.876 E(kin)=7269.120 temperature=496.975 | | Etotal =-8608.996 grad(E)=35.222 E(BOND)=2303.407 E(ANGL)=2098.323 | | E(DIHE)=2290.665 E(IMPR)=205.543 E(VDW )=424.248 E(ELEC)=-15979.302 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=34.689 | | 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)=-1360.947 E(kin)=7306.897 temperature=499.558 | | Etotal =-8667.844 grad(E)=35.098 E(BOND)=2276.513 E(ANGL)=2051.771 | | E(DIHE)=2297.464 E(IMPR)=209.220 E(VDW )=376.638 E(ELEC)=-15932.859 | | E(HARM)=0.000 E(CDIH)=14.262 E(NCS )=0.000 E(NOE )=39.147 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.857 E(kin)=35.042 temperature=2.396 | | Etotal =43.606 grad(E)=0.220 E(BOND)=29.896 E(ANGL)=29.558 | | E(DIHE)=6.157 E(IMPR)=7.090 E(VDW )=20.980 E(ELEC)=18.616 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1362.773 E(kin)=7319.705 temperature=500.434 | | Etotal =-8682.477 grad(E)=35.052 E(BOND)=2267.299 E(ANGL)=2043.767 | | E(DIHE)=2310.913 E(IMPR)=215.251 E(VDW )=336.410 E(ELEC)=-15911.251 | | E(HARM)=0.000 E(CDIH)=16.955 E(NCS )=0.000 E(NOE )=38.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=66.452 E(kin)=55.233 temperature=3.776 | | Etotal =77.453 grad(E)=0.412 E(BOND)=39.995 E(ANGL)=39.048 | | E(DIHE)=33.418 E(IMPR)=11.690 E(VDW )=39.805 E(ELEC)=30.542 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=5.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1312.114 E(kin)=7316.807 temperature=500.236 | | Etotal =-8628.920 grad(E)=35.134 E(BOND)=2235.800 E(ANGL)=2087.509 | | E(DIHE)=2313.472 E(IMPR)=201.225 E(VDW )=449.725 E(ELEC)=-15974.630 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=47.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1302.430 E(kin)=7311.013 temperature=499.840 | | Etotal =-8613.443 grad(E)=35.144 E(BOND)=2279.019 E(ANGL)=2048.839 | | E(DIHE)=2310.122 E(IMPR)=212.980 E(VDW )=431.985 E(ELEC)=-15948.600 | | E(HARM)=0.000 E(CDIH)=14.592 E(NCS )=0.000 E(NOE )=37.620 | | 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)=16.384 E(kin)=35.685 temperature=2.440 | | Etotal =35.474 grad(E)=0.206 E(BOND)=25.167 E(ANGL)=41.130 | | E(DIHE)=10.381 E(IMPR)=5.023 E(VDW )=11.250 E(ELEC)=39.641 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=6.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1347.687 E(kin)=7317.532 temperature=500.285 | | Etotal =-8665.219 grad(E)=35.075 E(BOND)=2270.229 E(ANGL)=2045.035 | | E(DIHE)=2310.715 E(IMPR)=214.684 E(VDW )=360.303 E(ELEC)=-15920.588 | | E(HARM)=0.000 E(CDIH)=16.364 E(NCS )=0.000 E(NOE )=38.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=63.731 E(kin)=51.191 temperature=3.500 | | Etotal =75.548 grad(E)=0.374 E(BOND)=37.200 E(ANGL)=39.640 | | E(DIHE)=29.405 E(IMPR)=10.477 E(VDW )=54.154 E(ELEC)=36.797 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=6.046 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.02780 0.01091 -0.02063 ang. mom. [amu A/ps] : -2295.83873 100580.25146 5519.73819 kin. ener. [Kcal/mol] : 0.38633 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-1751.316 E(kin)=6780.295 temperature=463.555 | | Etotal =-8531.611 grad(E)=34.694 E(BOND)=2196.988 E(ANGL)=2143.141 | | E(DIHE)=2313.472 E(IMPR)=281.715 E(VDW )=449.725 E(ELEC)=-15974.630 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=47.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1927.058 E(kin)=6969.880 temperature=476.517 | | Etotal =-8896.939 grad(E)=34.403 E(BOND)=2207.753 E(ANGL)=1983.872 | | E(DIHE)=2312.390 E(IMPR)=250.440 E(VDW )=452.833 E(ELEC)=-16157.808 | | E(HARM)=0.000 E(CDIH)=11.197 E(NCS )=0.000 E(NOE )=42.385 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.250 E(kin)=6973.123 temperature=476.739 | | Etotal =-8791.373 grad(E)=34.599 E(BOND)=2220.140 E(ANGL)=1974.631 | | E(DIHE)=2314.914 E(IMPR)=249.871 E(VDW )=357.213 E(ELEC)=-15957.756 | | E(HARM)=0.000 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=35.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.604 E(kin)=50.159 temperature=3.429 | | Etotal =91.708 grad(E)=0.261 E(BOND)=38.531 E(ANGL)=39.340 | | E(DIHE)=15.430 E(IMPR)=8.302 E(VDW )=42.377 E(ELEC)=69.334 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=4.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2108.832 E(kin)=6973.207 temperature=476.744 | | Etotal =-9082.039 grad(E)=34.360 E(BOND)=2216.564 E(ANGL)=1913.848 | | E(DIHE)=2286.535 E(IMPR)=234.602 E(VDW )=400.816 E(ELEC)=-16199.492 | | E(HARM)=0.000 E(CDIH)=25.607 E(NCS )=0.000 E(NOE )=39.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2022.120 E(kin)=6970.500 temperature=476.559 | | Etotal =-8992.619 grad(E)=34.403 E(BOND)=2208.677 E(ANGL)=1947.804 | | E(DIHE)=2299.138 E(IMPR)=239.249 E(VDW )=436.640 E(ELEC)=-16180.858 | | E(HARM)=0.000 E(CDIH)=14.207 E(NCS )=0.000 E(NOE )=42.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.891 E(kin)=36.167 temperature=2.473 | | Etotal =67.682 grad(E)=0.284 E(BOND)=37.539 E(ANGL)=33.415 | | E(DIHE)=8.851 E(IMPR)=7.468 E(VDW )=58.226 E(ELEC)=28.793 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1920.185 E(kin)=6971.811 temperature=476.649 | | Etotal =-8891.996 grad(E)=34.501 E(BOND)=2214.408 E(ANGL)=1961.218 | | E(DIHE)=2307.026 E(IMPR)=244.560 E(VDW )=396.926 E(ELEC)=-16069.307 | | E(HARM)=0.000 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=38.929 | | 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)=122.791 E(kin)=43.746 temperature=2.991 | | Etotal =128.921 grad(E)=0.290 E(BOND)=38.468 E(ANGL)=38.885 | | E(DIHE)=14.847 E(IMPR)=9.516 E(VDW )=64.577 E(ELEC)=123.538 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2070.633 E(kin)=6913.238 temperature=472.644 | | Etotal =-8983.872 grad(E)=34.676 E(BOND)=2224.703 E(ANGL)=1966.117 | | E(DIHE)=2283.235 E(IMPR)=240.655 E(VDW )=466.551 E(ELEC)=-16223.085 | | E(HARM)=0.000 E(CDIH)=20.048 E(NCS )=0.000 E(NOE )=37.904 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2122.933 E(kin)=6943.077 temperature=474.684 | | Etotal =-9066.010 grad(E)=34.231 E(BOND)=2196.471 E(ANGL)=1938.502 | | E(DIHE)=2281.071 E(IMPR)=231.357 E(VDW )=446.827 E(ELEC)=-16213.346 | | E(HARM)=0.000 E(CDIH)=12.797 E(NCS )=0.000 E(NOE )=40.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.816 E(kin)=43.874 temperature=3.000 | | Etotal =56.440 grad(E)=0.360 E(BOND)=36.542 E(ANGL)=36.778 | | E(DIHE)=14.287 E(IMPR)=6.327 E(VDW )=28.337 E(ELEC)=26.896 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=4.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1987.768 E(kin)=6962.233 temperature=475.994 | | Etotal =-8950.001 grad(E)=34.411 E(BOND)=2208.429 E(ANGL)=1953.646 | | E(DIHE)=2298.374 E(IMPR)=240.159 E(VDW )=413.560 E(ELEC)=-16117.320 | | E(HARM)=0.000 E(CDIH)=13.762 E(NCS )=0.000 E(NOE )=39.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.805 E(kin)=45.836 temperature=3.134 | | Etotal =137.373 grad(E)=0.340 E(BOND)=38.770 E(ANGL)=39.668 | | E(DIHE)=19.097 E(IMPR)=10.604 E(VDW )=60.010 E(ELEC)=122.581 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2164.498 E(kin)=6981.487 temperature=477.311 | | Etotal =-9145.986 grad(E)=33.740 E(BOND)=2141.688 E(ANGL)=1920.224 | | E(DIHE)=2303.526 E(IMPR)=243.618 E(VDW )=466.039 E(ELEC)=-16283.988 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=48.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2134.074 E(kin)=6959.148 temperature=475.783 | | Etotal =-9093.222 grad(E)=34.119 E(BOND)=2187.186 E(ANGL)=1953.412 | | E(DIHE)=2291.863 E(IMPR)=236.423 E(VDW )=442.853 E(ELEC)=-16262.798 | | E(HARM)=0.000 E(CDIH)=14.474 E(NCS )=0.000 E(NOE )=43.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.385 E(kin)=46.757 temperature=3.197 | | Etotal =53.599 grad(E)=0.451 E(BOND)=35.505 E(ANGL)=34.726 | | E(DIHE)=6.242 E(IMPR)=7.511 E(VDW )=29.893 E(ELEC)=45.103 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=6.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2024.344 E(kin)=6961.462 temperature=475.941 | | Etotal =-8985.806 grad(E)=34.338 E(BOND)=2203.118 E(ANGL)=1953.587 | | E(DIHE)=2296.746 E(IMPR)=239.225 E(VDW )=420.883 E(ELEC)=-16153.689 | | E(HARM)=0.000 E(CDIH)=13.940 E(NCS )=0.000 E(NOE )=40.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.383 E(kin)=46.087 temperature=3.151 | | Etotal =136.813 grad(E)=0.392 E(BOND)=39.078 E(ANGL)=38.492 | | E(DIHE)=17.065 E(IMPR)=10.053 E(VDW )=55.544 E(ELEC)=125.484 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=6.042 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.00185 0.02536 0.05923 ang. mom. [amu A/ps] : -8682.22933-155593.38006-134416.80010 kin. ener. [Kcal/mol] : 1.21826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-2408.925 E(kin)=6622.963 temperature=452.799 | | Etotal =-9031.888 grad(E)=33.392 E(BOND)=2105.780 E(ANGL)=1972.783 | | E(DIHE)=2303.526 E(IMPR)=341.065 E(VDW )=466.039 E(ELEC)=-16283.988 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=48.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2761.888 E(kin)=6599.800 temperature=451.215 | | Etotal =-9361.688 grad(E)=33.072 E(BOND)=2142.357 E(ANGL)=1794.683 | | E(DIHE)=2281.766 E(IMPR)=253.413 E(VDW )=496.793 E(ELEC)=-16384.360 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=44.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.950 E(kin)=6625.940 temperature=453.002 | | Etotal =-9223.889 grad(E)=33.339 E(BOND)=2153.317 E(ANGL)=1878.380 | | E(DIHE)=2292.060 E(IMPR)=288.188 E(VDW )=466.738 E(ELEC)=-16358.089 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=42.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.390 E(kin)=43.401 temperature=2.967 | | Etotal =120.122 grad(E)=0.330 E(BOND)=36.520 E(ANGL)=44.819 | | E(DIHE)=13.107 E(IMPR)=21.382 E(VDW )=20.353 E(ELEC)=49.562 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2858.285 E(kin)=6617.041 temperature=452.394 | | Etotal =-9475.326 grad(E)=32.697 E(BOND)=2146.534 E(ANGL)=1799.945 | | E(DIHE)=2286.396 E(IMPR)=263.687 E(VDW )=469.223 E(ELEC)=-16501.210 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=46.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2812.143 E(kin)=6593.701 temperature=450.798 | | Etotal =-9405.844 grad(E)=33.083 E(BOND)=2123.665 E(ANGL)=1834.245 | | E(DIHE)=2274.457 E(IMPR)=266.742 E(VDW )=461.569 E(ELEC)=-16423.649 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=44.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.367 E(kin)=36.301 temperature=2.482 | | Etotal =48.277 grad(E)=0.379 E(BOND)=28.698 E(ANGL)=28.147 | | E(DIHE)=6.048 E(IMPR)=14.665 E(VDW )=33.275 E(ELEC)=60.001 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=7.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2705.047 E(kin)=6609.820 temperature=451.900 | | Etotal =-9314.867 grad(E)=33.211 E(BOND)=2138.491 E(ANGL)=1856.313 | | E(DIHE)=2283.259 E(IMPR)=277.465 E(VDW )=464.153 E(ELEC)=-16390.869 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=43.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.405 E(kin)=43.134 temperature=2.949 | | Etotal =129.062 grad(E)=0.378 E(BOND)=36.034 E(ANGL)=43.445 | | E(DIHE)=13.478 E(IMPR)=21.239 E(VDW )=27.702 E(ELEC)=64.053 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2909.384 E(kin)=6618.744 temperature=452.510 | | Etotal =-9528.128 grad(E)=32.496 E(BOND)=2114.733 E(ANGL)=1834.627 | | E(DIHE)=2279.271 E(IMPR)=256.156 E(VDW )=467.800 E(ELEC)=-16538.347 | | E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=45.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2903.526 E(kin)=6587.430 temperature=450.370 | | Etotal =-9490.956 grad(E)=32.985 E(BOND)=2115.181 E(ANGL)=1823.513 | | E(DIHE)=2278.798 E(IMPR)=261.715 E(VDW )=477.142 E(ELEC)=-16503.794 | | E(HARM)=0.000 E(CDIH)=12.102 E(NCS )=0.000 E(NOE )=44.388 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.058 E(kin)=46.172 temperature=3.157 | | Etotal =51.439 grad(E)=0.425 E(BOND)=28.894 E(ANGL)=40.203 | | E(DIHE)=12.504 E(IMPR)=12.237 E(VDW )=12.748 E(ELEC)=29.679 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=4.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2771.206 E(kin)=6602.357 temperature=451.390 | | Etotal =-9373.563 grad(E)=33.136 E(BOND)=2130.721 E(ANGL)=1845.379 | | E(DIHE)=2281.772 E(IMPR)=272.215 E(VDW )=468.483 E(ELEC)=-16428.511 | | E(HARM)=0.000 E(CDIH)=12.473 E(NCS )=0.000 E(NOE )=43.905 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.800 E(kin)=45.413 temperature=3.105 | | Etotal =137.394 grad(E)=0.408 E(BOND)=35.562 E(ANGL)=45.124 | | E(DIHE)=13.328 E(IMPR)=20.144 E(VDW )=24.561 E(ELEC)=76.568 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=5.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3085.614 E(kin)=6568.690 temperature=449.088 | | Etotal =-9654.303 grad(E)=32.690 E(BOND)=2140.527 E(ANGL)=1797.101 | | E(DIHE)=2260.322 E(IMPR)=246.539 E(VDW )=538.698 E(ELEC)=-16711.076 | | E(HARM)=0.000 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=59.246 | | 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)=-2988.975 E(kin)=6603.505 temperature=451.469 | | Etotal =-9592.480 grad(E)=32.909 E(BOND)=2115.036 E(ANGL)=1832.914 | | E(DIHE)=2266.117 E(IMPR)=257.031 E(VDW )=544.902 E(ELEC)=-16665.626 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=45.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.644 E(kin)=45.556 temperature=3.115 | | Etotal =68.521 grad(E)=0.393 E(BOND)=28.334 E(ANGL)=50.029 | | E(DIHE)=6.916 E(IMPR)=8.356 E(VDW )=28.708 E(ELEC)=53.561 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=6.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2825.648 E(kin)=6602.644 temperature=451.410 | | Etotal =-9428.292 grad(E)=33.079 E(BOND)=2126.800 E(ANGL)=1842.263 | | E(DIHE)=2277.858 E(IMPR)=268.419 E(VDW )=487.588 E(ELEC)=-16487.790 | | E(HARM)=0.000 E(CDIH)=12.310 E(NCS )=0.000 E(NOE )=44.260 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.379 E(kin)=45.452 temperature=3.107 | | Etotal =155.941 grad(E)=0.416 E(BOND)=34.574 E(ANGL)=46.711 | | E(DIHE)=13.825 E(IMPR)=19.106 E(VDW )=41.875 E(ELEC)=125.124 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=5.868 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.05534 -0.02464 -0.03246 ang. mom. [amu A/ps] : -49815.53540 123963.65488 130666.09080 kin. ener. [Kcal/mol] : 1.38492 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-3339.119 E(kin)=6202.114 temperature=424.026 | | Etotal =-9541.233 grad(E)=32.378 E(BOND)=2105.469 E(ANGL)=1846.613 | | E(DIHE)=2260.322 E(IMPR)=345.154 E(VDW )=538.698 E(ELEC)=-16711.076 | | E(HARM)=0.000 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=59.246 | | 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 582099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3666.718 E(kin)=6140.628 temperature=419.823 | | Etotal =-9807.346 grad(E)=32.416 E(BOND)=2129.716 E(ANGL)=1758.353 | | E(DIHE)=2290.761 E(IMPR)=272.861 E(VDW )=557.845 E(ELEC)=-16872.175 | | E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=43.821 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3540.653 E(kin)=6255.044 temperature=427.645 | | Etotal =-9795.697 grad(E)=32.313 E(BOND)=2086.387 E(ANGL)=1768.441 | | E(DIHE)=2273.109 E(IMPR)=293.693 E(VDW )=537.367 E(ELEC)=-16810.021 | | E(HARM)=0.000 E(CDIH)=11.954 E(NCS )=0.000 E(NOE )=43.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.568 E(kin)=47.876 temperature=3.273 | | Etotal =103.080 grad(E)=0.303 E(BOND)=38.798 E(ANGL)=37.575 | | E(DIHE)=7.976 E(IMPR)=18.417 E(VDW )=17.656 E(ELEC)=65.198 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=6.732 | | 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 582399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3686.564 E(kin)=6294.661 temperature=430.354 | | Etotal =-9981.225 grad(E)=31.795 E(BOND)=2029.704 E(ANGL)=1752.305 | | E(DIHE)=2308.409 E(IMPR)=271.305 E(VDW )=643.851 E(ELEC)=-17039.427 | | E(HARM)=0.000 E(CDIH)=8.799 E(NCS )=0.000 E(NOE )=43.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3693.070 E(kin)=6222.040 temperature=425.389 | | Etotal =-9915.110 grad(E)=32.164 E(BOND)=2074.392 E(ANGL)=1735.524 | | E(DIHE)=2284.351 E(IMPR)=274.252 E(VDW )=585.178 E(ELEC)=-16926.263 | | E(HARM)=0.000 E(CDIH)=12.205 E(NCS )=0.000 E(NOE )=45.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.749 E(kin)=32.706 temperature=2.236 | | Etotal =35.012 grad(E)=0.190 E(BOND)=27.878 E(ANGL)=28.927 | | E(DIHE)=15.855 E(IMPR)=3.289 E(VDW )=36.436 E(ELEC)=51.829 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=4.380 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3616.861 E(kin)=6238.542 temperature=426.517 | | Etotal =-9855.403 grad(E)=32.239 E(BOND)=2080.389 E(ANGL)=1751.982 | | E(DIHE)=2278.730 E(IMPR)=283.972 E(VDW )=561.272 E(ELEC)=-16868.142 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=44.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.976 E(kin)=44.195 temperature=3.022 | | Etotal =97.419 grad(E)=0.264 E(BOND)=34.311 E(ANGL)=37.353 | | E(DIHE)=13.751 E(IMPR)=16.416 E(VDW )=37.298 E(ELEC)=82.744 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=5.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3831.748 E(kin)=6141.259 temperature=419.866 | | Etotal =-9973.007 grad(E)=32.432 E(BOND)=2099.279 E(ANGL)=1726.263 | | E(DIHE)=2265.806 E(IMPR)=258.089 E(VDW )=594.214 E(ELEC)=-16985.341 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=62.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3803.372 E(kin)=6232.293 temperature=426.090 | | Etotal =-10035.665 grad(E)=32.029 E(BOND)=2068.817 E(ANGL)=1703.238 | | E(DIHE)=2273.123 E(IMPR)=260.986 E(VDW )=638.026 E(ELEC)=-17036.059 | | E(HARM)=0.000 E(CDIH)=10.760 E(NCS )=0.000 E(NOE )=45.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.775 E(kin)=48.637 temperature=3.325 | | Etotal =70.741 grad(E)=0.297 E(BOND)=32.873 E(ANGL)=28.213 | | E(DIHE)=10.222 E(IMPR)=7.782 E(VDW )=23.632 E(ELEC)=26.360 | | E(HARM)=0.000 E(CDIH)=3.575 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 150 steps ----------------------------- | E(kin)+E(total)=-3679.032 E(kin)=6236.459 temperature=426.374 | | Etotal =-9915.491 grad(E)=32.169 E(BOND)=2076.532 E(ANGL)=1735.734 | | E(DIHE)=2276.861 E(IMPR)=276.310 E(VDW )=586.857 E(ELEC)=-16924.114 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=44.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.573 E(kin)=45.819 temperature=3.133 | | Etotal =123.353 grad(E)=0.292 E(BOND)=34.275 E(ANGL)=41.515 | | E(DIHE)=12.957 E(IMPR)=17.812 E(VDW )=49.221 E(ELEC)=105.175 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=5.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3826.558 E(kin)=6241.118 temperature=426.693 | | Etotal =-10067.676 grad(E)=32.058 E(BOND)=2015.794 E(ANGL)=1718.571 | | E(DIHE)=2272.944 E(IMPR)=282.339 E(VDW )=502.599 E(ELEC)=-16914.331 | | E(HARM)=0.000 E(CDIH)=11.572 E(NCS )=0.000 E(NOE )=42.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3801.918 E(kin)=6217.767 temperature=425.097 | | Etotal =-10019.685 grad(E)=32.021 E(BOND)=2057.817 E(ANGL)=1719.529 | | E(DIHE)=2273.993 E(IMPR)=266.964 E(VDW )=514.892 E(ELEC)=-16911.403 | | E(HARM)=0.000 E(CDIH)=13.485 E(NCS )=0.000 E(NOE )=45.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.363 E(kin)=31.742 temperature=2.170 | | Etotal =37.958 grad(E)=0.262 E(BOND)=31.247 E(ANGL)=38.904 | | E(DIHE)=7.895 E(IMPR)=12.121 E(VDW )=31.260 E(ELEC)=29.724 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=6.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3709.753 E(kin)=6231.786 temperature=426.055 | | Etotal =-9941.539 grad(E)=32.132 E(BOND)=2071.853 E(ANGL)=1731.683 | | E(DIHE)=2276.144 E(IMPR)=273.974 E(VDW )=568.866 E(ELEC)=-16920.937 | | E(HARM)=0.000 E(CDIH)=12.101 E(NCS )=0.000 E(NOE )=44.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.952 E(kin)=43.496 temperature=2.974 | | Etotal =117.507 grad(E)=0.292 E(BOND)=34.509 E(ANGL)=41.476 | | E(DIHE)=11.960 E(IMPR)=17.060 E(VDW )=55.067 E(ELEC)=92.453 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=6.106 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.01284 -0.00046 -0.02754 ang. mom. [amu A/ps] :-241145.92839 -7458.51866 167519.88481 kin. ener. [Kcal/mol] : 0.27076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-4075.733 E(kin)=5864.069 temperature=400.915 | | Etotal =-9939.803 grad(E)=31.835 E(BOND)=1982.798 E(ANGL)=1766.505 | | E(DIHE)=2272.944 E(IMPR)=395.274 E(VDW )=502.599 E(ELEC)=-16914.331 | | E(HARM)=0.000 E(CDIH)=11.572 E(NCS )=0.000 E(NOE )=42.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4457.524 E(kin)=5900.360 temperature=403.396 | | Etotal =-10357.884 grad(E)=31.208 E(BOND)=1960.332 E(ANGL)=1668.810 | | E(DIHE)=2253.348 E(IMPR)=261.345 E(VDW )=617.823 E(ELEC)=-17175.751 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=48.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4303.640 E(kin)=5897.955 temperature=403.232 | | Etotal =-10201.595 grad(E)=31.488 E(BOND)=1975.698 E(ANGL)=1696.292 | | E(DIHE)=2269.260 E(IMPR)=293.465 E(VDW )=556.383 E(ELEC)=-17049.487 | | E(HARM)=0.000 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=45.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.992 E(kin)=29.871 temperature=2.042 | | Etotal =105.745 grad(E)=0.195 E(BOND)=34.165 E(ANGL)=23.915 | | E(DIHE)=9.758 E(IMPR)=34.123 E(VDW )=44.971 E(ELEC)=66.846 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=3.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4647.960 E(kin)=5809.475 temperature=397.182 | | Etotal =-10457.434 grad(E)=31.081 E(BOND)=1926.867 E(ANGL)=1637.441 | | E(DIHE)=2300.163 E(IMPR)=278.302 E(VDW )=676.741 E(ELEC)=-17337.741 | | E(HARM)=0.000 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=45.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4581.044 E(kin)=5871.806 temperature=401.444 | | Etotal =-10452.850 grad(E)=31.199 E(BOND)=1953.832 E(ANGL)=1625.299 | | E(DIHE)=2276.755 E(IMPR)=270.159 E(VDW )=626.014 E(ELEC)=-17257.711 | | E(HARM)=0.000 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=41.486 | | 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)=53.157 E(kin)=35.681 temperature=2.439 | | Etotal =49.677 grad(E)=0.198 E(BOND)=28.736 E(ANGL)=27.756 | | E(DIHE)=13.877 E(IMPR)=6.710 E(VDW )=24.841 E(ELEC)=62.734 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4442.342 E(kin)=5884.880 temperature=402.338 | | Etotal =-10327.222 grad(E)=31.344 E(BOND)=1964.765 E(ANGL)=1660.795 | | E(DIHE)=2273.007 E(IMPR)=281.812 E(VDW )=591.198 E(ELEC)=-17153.599 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=43.382 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.525 E(kin)=35.407 temperature=2.421 | | Etotal =150.357 grad(E)=0.244 E(BOND)=33.407 E(ANGL)=43.945 | | E(DIHE)=12.567 E(IMPR)=27.212 E(VDW )=50.318 E(ELEC)=122.643 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=4.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4747.923 E(kin)=5885.281 temperature=402.365 | | Etotal =-10633.205 grad(E)=30.797 E(BOND)=1924.551 E(ANGL)=1549.652 | | E(DIHE)=2268.779 E(IMPR)=287.670 E(VDW )=553.022 E(ELEC)=-17262.894 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=39.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4685.462 E(kin)=5865.052 temperature=400.982 | | Etotal =-10550.514 grad(E)=31.118 E(BOND)=1945.563 E(ANGL)=1620.920 | | E(DIHE)=2276.726 E(IMPR)=268.335 E(VDW )=615.831 E(ELEC)=-17328.483 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=42.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.037 E(kin)=38.495 temperature=2.632 | | Etotal =70.287 grad(E)=0.180 E(BOND)=24.798 E(ANGL)=36.404 | | E(DIHE)=19.048 E(IMPR)=9.772 E(VDW )=50.879 E(ELEC)=47.905 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=4.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4523.382 E(kin)=5878.271 temperature=401.886 | | Etotal =-10401.653 grad(E)=31.268 E(BOND)=1958.364 E(ANGL)=1647.504 | | E(DIHE)=2274.247 E(IMPR)=277.320 E(VDW )=599.409 E(ELEC)=-17211.894 | | E(HARM)=0.000 E(CDIH)=10.464 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 150 steps ----------------------- | E(kin)+E(total)=181.173 E(kin)=37.644 temperature=2.574 | | Etotal =166.727 grad(E)=0.249 E(BOND)=32.108 E(ANGL)=45.635 | | E(DIHE)=15.143 E(IMPR)=23.788 E(VDW )=51.823 E(ELEC)=132.624 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=4.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4756.682 E(kin)=5813.451 temperature=397.454 | | Etotal =-10570.133 grad(E)=30.990 E(BOND)=1956.102 E(ANGL)=1602.495 | | E(DIHE)=2276.362 E(IMPR)=250.693 E(VDW )=689.169 E(ELEC)=-17406.298 | | E(HARM)=0.000 E(CDIH)=9.921 E(NCS )=0.000 E(NOE )=51.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4737.125 E(kin)=5850.636 temperature=399.996 | | Etotal =-10587.760 grad(E)=30.987 E(BOND)=1935.585 E(ANGL)=1605.192 | | E(DIHE)=2266.418 E(IMPR)=265.513 E(VDW )=644.933 E(ELEC)=-17360.801 | | E(HARM)=0.000 E(CDIH)=9.317 E(NCS )=0.000 E(NOE )=46.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.069 E(kin)=21.239 temperature=1.452 | | Etotal =22.356 grad(E)=0.147 E(BOND)=24.372 E(ANGL)=30.037 | | E(DIHE)=9.810 E(IMPR)=16.761 E(VDW )=35.842 E(ELEC)=34.851 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=2.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4576.818 E(kin)=5871.362 temperature=401.413 | | Etotal =-10448.180 grad(E)=31.198 E(BOND)=1952.669 E(ANGL)=1636.926 | | E(DIHE)=2272.290 E(IMPR)=274.368 E(VDW )=610.790 E(ELEC)=-17249.120 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=43.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.234 E(kin)=36.315 temperature=2.483 | | Etotal =165.734 grad(E)=0.258 E(BOND)=31.922 E(ANGL)=46.078 | | E(DIHE)=14.406 E(IMPR)=22.820 E(VDW )=52.192 E(ELEC)=132.864 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.00156 0.07129 0.04045 ang. mom. [amu A/ps] : -79433.48630 97779.35176 -39245.05520 kin. ener. [Kcal/mol] : 1.97077 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-4906.287 E(kin)=5552.141 temperature=379.589 | | Etotal =-10458.428 grad(E)=30.791 E(BOND)=1922.440 E(ANGL)=1647.585 | | E(DIHE)=2276.362 E(IMPR)=350.970 E(VDW )=689.169 E(ELEC)=-17406.298 | | E(HARM)=0.000 E(CDIH)=9.921 E(NCS )=0.000 E(NOE )=51.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5430.681 E(kin)=5529.478 temperature=378.040 | | Etotal =-10960.159 grad(E)=30.016 E(BOND)=1918.624 E(ANGL)=1469.874 | | E(DIHE)=2248.931 E(IMPR)=274.172 E(VDW )=600.008 E(ELEC)=-17534.662 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=54.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5227.983 E(kin)=5549.468 temperature=379.406 | | Etotal =-10777.451 grad(E)=30.217 E(BOND)=1914.458 E(ANGL)=1545.839 | | E(DIHE)=2259.169 E(IMPR)=276.861 E(VDW )=649.471 E(ELEC)=-17477.299 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=45.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.952 E(kin)=42.666 temperature=2.917 | | Etotal =144.346 grad(E)=0.256 E(BOND)=37.352 E(ANGL)=39.321 | | E(DIHE)=12.803 E(IMPR)=23.301 E(VDW )=17.588 E(ELEC)=55.504 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=4.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5577.137 E(kin)=5561.800 temperature=380.249 | | Etotal =-11138.938 grad(E)=29.273 E(BOND)=1866.908 E(ANGL)=1483.109 | | E(DIHE)=2273.873 E(IMPR)=249.014 E(VDW )=657.376 E(ELEC)=-17716.186 | | E(HARM)=0.000 E(CDIH)=7.264 E(NCS )=0.000 E(NOE )=39.705 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5502.498 E(kin)=5501.948 temperature=376.157 | | Etotal =-11004.446 grad(E)=29.886 E(BOND)=1887.182 E(ANGL)=1486.762 | | E(DIHE)=2272.268 E(IMPR)=256.918 E(VDW )=666.085 E(ELEC)=-17631.127 | | E(HARM)=0.000 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=49.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.227 E(kin)=35.878 temperature=2.453 | | Etotal =49.382 grad(E)=0.301 E(BOND)=30.119 E(ANGL)=34.375 | | E(DIHE)=11.683 E(IMPR)=8.438 E(VDW )=29.448 E(ELEC)=64.909 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=7.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5365.240 E(kin)=5525.708 temperature=377.782 | | Etotal =-10890.949 grad(E)=30.051 E(BOND)=1900.820 E(ANGL)=1516.300 | | E(DIHE)=2265.719 E(IMPR)=266.889 E(VDW )=657.778 E(ELEC)=-17554.213 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=47.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.481 E(kin)=46.026 temperature=3.147 | | Etotal =156.585 grad(E)=0.325 E(BOND)=36.567 E(ANGL)=47.291 | | E(DIHE)=13.896 E(IMPR)=20.162 E(VDW )=25.637 E(ELEC)=97.789 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=6.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5566.220 E(kin)=5474.548 temperature=374.284 | | Etotal =-11040.769 grad(E)=29.970 E(BOND)=1874.336 E(ANGL)=1487.594 | | E(DIHE)=2250.851 E(IMPR)=247.087 E(VDW )=579.140 E(ELEC)=-17536.882 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=48.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5583.335 E(kin)=5483.106 temperature=374.869 | | Etotal =-11066.441 grad(E)=29.744 E(BOND)=1875.153 E(ANGL)=1482.316 | | E(DIHE)=2259.234 E(IMPR)=247.931 E(VDW )=610.695 E(ELEC)=-17592.797 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=42.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.106 E(kin)=35.245 temperature=2.410 | | Etotal =38.055 grad(E)=0.369 E(BOND)=32.006 E(ANGL)=25.328 | | E(DIHE)=4.200 E(IMPR)=13.631 E(VDW )=36.435 E(ELEC)=44.080 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5437.939 E(kin)=5511.508 temperature=376.811 | | Etotal =-10949.446 grad(E)=29.949 E(BOND)=1892.264 E(ANGL)=1504.972 | | E(DIHE)=2263.557 E(IMPR)=260.570 E(VDW )=642.084 E(ELEC)=-17567.074 | | E(HARM)=0.000 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=46.071 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.776 E(kin)=47.219 temperature=3.228 | | Etotal =153.859 grad(E)=0.370 E(BOND)=37.139 E(ANGL)=44.288 | | E(DIHE)=11.998 E(IMPR)=20.318 E(VDW )=37.058 E(ELEC)=85.753 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=6.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5630.761 E(kin)=5445.106 temperature=372.271 | | Etotal =-11075.867 grad(E)=30.233 E(BOND)=1890.024 E(ANGL)=1548.190 | | E(DIHE)=2262.071 E(IMPR)=260.420 E(VDW )=727.993 E(ELEC)=-17807.907 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=39.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5614.112 E(kin)=5493.242 temperature=375.562 | | Etotal =-11107.354 grad(E)=29.742 E(BOND)=1873.615 E(ANGL)=1492.780 | | E(DIHE)=2253.990 E(IMPR)=254.787 E(VDW )=716.423 E(ELEC)=-17755.258 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=46.896 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.366 E(kin)=39.865 temperature=2.725 | | Etotal =49.034 grad(E)=0.276 E(BOND)=24.607 E(ANGL)=27.145 | | E(DIHE)=6.444 E(IMPR)=8.714 E(VDW )=54.164 E(ELEC)=98.939 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=6.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5481.982 E(kin)=5506.941 temperature=376.499 | | Etotal =-10988.923 grad(E)=29.897 E(BOND)=1887.602 E(ANGL)=1501.924 | | E(DIHE)=2261.165 E(IMPR)=259.124 E(VDW )=660.669 E(ELEC)=-17614.120 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=46.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.326 E(kin)=46.174 temperature=3.157 | | Etotal =151.759 grad(E)=0.360 E(BOND)=35.370 E(ANGL)=41.026 | | E(DIHE)=11.641 E(IMPR)=18.299 E(VDW )=52.911 E(ELEC)=120.841 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=6.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.00835 -0.03609 -0.00478 ang. mom. [amu A/ps] : 87428.03252 144535.73863-180377.11575 kin. ener. [Kcal/mol] : 0.40901 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-5884.594 E(kin)=5071.653 temperature=346.739 | | Etotal =-10956.247 grad(E)=30.165 E(BOND)=1860.458 E(ANGL)=1593.209 | | E(DIHE)=2262.071 E(IMPR)=364.588 E(VDW )=727.993 E(ELEC)=-17807.907 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=39.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6309.779 E(kin)=5147.026 temperature=351.892 | | Etotal =-11456.805 grad(E)=29.130 E(BOND)=1805.682 E(ANGL)=1445.535 | | E(DIHE)=2250.036 E(IMPR)=249.215 E(VDW )=653.991 E(ELEC)=-17915.174 | | E(HARM)=0.000 E(CDIH)=10.631 E(NCS )=0.000 E(NOE )=43.280 | | 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)=-6126.324 E(kin)=5173.118 temperature=353.676 | | Etotal =-11299.442 grad(E)=29.214 E(BOND)=1811.832 E(ANGL)=1455.736 | | E(DIHE)=2260.563 E(IMPR)=271.165 E(VDW )=745.008 E(ELEC)=-17901.174 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=47.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.960 E(kin)=44.790 temperature=3.062 | | Etotal =134.761 grad(E)=0.390 E(BOND)=37.501 E(ANGL)=32.812 | | E(DIHE)=10.802 E(IMPR)=30.106 E(VDW )=49.017 E(ELEC)=60.823 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=2.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6374.977 E(kin)=5146.420 temperature=351.851 | | Etotal =-11521.397 grad(E)=28.806 E(BOND)=1782.572 E(ANGL)=1412.456 | | E(DIHE)=2259.782 E(IMPR)=246.211 E(VDW )=662.652 E(ELEC)=-17934.548 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=39.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6381.819 E(kin)=5126.587 temperature=350.495 | | Etotal =-11508.405 grad(E)=28.865 E(BOND)=1783.608 E(ANGL)=1416.686 | | E(DIHE)=2262.360 E(IMPR)=246.731 E(VDW )=699.076 E(ELEC)=-17970.718 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=45.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.704 E(kin)=37.344 temperature=2.553 | | Etotal =39.086 grad(E)=0.320 E(BOND)=23.739 E(ANGL)=27.912 | | E(DIHE)=5.443 E(IMPR)=9.814 E(VDW )=26.506 E(ELEC)=36.978 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=6.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6254.071 E(kin)=5149.852 temperature=352.085 | | Etotal =-11403.924 grad(E)=29.039 E(BOND)=1797.720 E(ANGL)=1436.211 | | E(DIHE)=2261.462 E(IMPR)=258.948 E(VDW )=722.042 E(ELEC)=-17935.946 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=46.854 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.617 E(kin)=47.346 temperature=3.237 | | Etotal =144.086 grad(E)=0.397 E(BOND)=34.411 E(ANGL)=36.182 | | E(DIHE)=8.600 E(IMPR)=25.506 E(VDW )=45.607 E(ELEC)=61.176 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6349.061 E(kin)=5167.287 temperature=353.277 | | Etotal =-11516.349 grad(E)=28.484 E(BOND)=1740.331 E(ANGL)=1368.435 | | E(DIHE)=2258.133 E(IMPR)=242.330 E(VDW )=747.509 E(ELEC)=-17933.394 | | E(HARM)=0.000 E(CDIH)=9.397 E(NCS )=0.000 E(NOE )=50.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6338.717 E(kin)=5116.255 temperature=349.788 | | Etotal =-11454.973 grad(E)=28.897 E(BOND)=1778.889 E(ANGL)=1413.332 | | E(DIHE)=2262.760 E(IMPR)=255.221 E(VDW )=701.865 E(ELEC)=-17921.418 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=43.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.827 E(kin)=34.408 temperature=2.352 | | Etotal =33.720 grad(E)=0.239 E(BOND)=28.139 E(ANGL)=32.456 | | E(DIHE)=6.023 E(IMPR)=14.708 E(VDW )=27.323 E(ELEC)=20.211 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=3.240 | | 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)=-6282.287 E(kin)=5138.653 temperature=351.320 | | Etotal =-11420.940 grad(E)=28.992 E(BOND)=1791.443 E(ANGL)=1428.585 | | E(DIHE)=2261.894 E(IMPR)=257.705 E(VDW )=715.316 E(ELEC)=-17931.104 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=45.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.982 E(kin)=46.259 temperature=3.163 | | Etotal =121.649 grad(E)=0.359 E(BOND)=33.647 E(ANGL)=36.609 | | E(DIHE)=7.860 E(IMPR)=22.559 E(VDW )=41.545 E(ELEC)=51.750 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6472.043 E(kin)=5150.948 temperature=352.160 | | Etotal =-11622.991 grad(E)=28.290 E(BOND)=1717.757 E(ANGL)=1393.128 | | E(DIHE)=2256.318 E(IMPR)=223.476 E(VDW )=708.741 E(ELEC)=-17969.212 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=43.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6409.622 E(kin)=5133.918 temperature=350.996 | | Etotal =-11543.540 grad(E)=28.784 E(BOND)=1780.899 E(ANGL)=1398.948 | | E(DIHE)=2257.155 E(IMPR)=246.821 E(VDW )=750.341 E(ELEC)=-18030.351 | | E(HARM)=0.000 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=45.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.894 E(kin)=34.796 temperature=2.379 | | Etotal =64.552 grad(E)=0.246 E(BOND)=35.335 E(ANGL)=26.266 | | E(DIHE)=5.476 E(IMPR)=12.864 E(VDW )=46.919 E(ELEC)=52.116 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=2.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6314.120 E(kin)=5137.470 temperature=351.239 | | Etotal =-11451.590 grad(E)=28.940 E(BOND)=1788.807 E(ANGL)=1421.175 | | E(DIHE)=2260.710 E(IMPR)=254.984 E(VDW )=724.072 E(ELEC)=-17955.916 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=45.674 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.308 E(kin)=43.724 temperature=2.989 | | Etotal =122.307 grad(E)=0.346 E(BOND)=34.382 E(ANGL)=36.637 | | E(DIHE)=7.618 E(IMPR)=21.101 E(VDW )=45.551 E(ELEC)=67.338 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=4.333 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.03676 -0.00395 -0.04331 ang. mom. [amu A/ps] :-109756.32641 171098.86592 -21776.63894 kin. ener. [Kcal/mol] : 0.95062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-6719.365 E(kin)=4800.392 temperature=328.193 | | Etotal =-11519.757 grad(E)=28.280 E(BOND)=1690.645 E(ANGL)=1434.084 | | E(DIHE)=2256.318 E(IMPR)=312.867 E(VDW )=708.741 E(ELEC)=-17969.212 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=43.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7103.331 E(kin)=4805.674 temperature=328.554 | | Etotal =-11909.005 grad(E)=27.804 E(BOND)=1665.687 E(ANGL)=1343.088 | | E(DIHE)=2261.406 E(IMPR)=248.357 E(VDW )=645.370 E(ELEC)=-18124.209 | | E(HARM)=0.000 E(CDIH)=11.279 E(NCS )=0.000 E(NOE )=40.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6961.188 E(kin)=4801.636 temperature=328.278 | | Etotal =-11762.824 grad(E)=28.051 E(BOND)=1703.474 E(ANGL)=1348.751 | | E(DIHE)=2255.376 E(IMPR)=256.075 E(VDW )=701.037 E(ELEC)=-18081.335 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=45.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.028 E(kin)=35.336 temperature=2.416 | | Etotal =97.992 grad(E)=0.324 E(BOND)=30.319 E(ANGL)=31.520 | | E(DIHE)=4.781 E(IMPR)=16.684 E(VDW )=21.573 E(ELEC)=44.710 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=3.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7160.334 E(kin)=4726.675 temperature=323.153 | | Etotal =-11887.008 grad(E)=27.886 E(BOND)=1705.837 E(ANGL)=1349.783 | | E(DIHE)=2257.352 E(IMPR)=250.938 E(VDW )=787.667 E(ELEC)=-18288.940 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=44.228 | | 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)=-7150.474 E(kin)=4758.909 temperature=325.357 | | Etotal =-11909.383 grad(E)=27.771 E(BOND)=1692.303 E(ANGL)=1330.850 | | E(DIHE)=2262.258 E(IMPR)=239.600 E(VDW )=740.678 E(ELEC)=-18227.610 | | E(HARM)=0.000 E(CDIH)=9.582 E(NCS )=0.000 E(NOE )=42.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.751 E(kin)=31.772 temperature=2.172 | | Etotal =29.748 grad(E)=0.180 E(BOND)=22.704 E(ANGL)=22.932 | | E(DIHE)=6.180 E(IMPR)=9.212 E(VDW )=47.371 E(ELEC)=55.764 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=3.846 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7055.831 E(kin)=4780.273 temperature=326.818 | | Etotal =-11836.103 grad(E)=27.911 E(BOND)=1697.889 E(ANGL)=1339.800 | | E(DIHE)=2258.817 E(IMPR)=247.838 E(VDW )=720.858 E(ELEC)=-18154.473 | | E(HARM)=0.000 E(CDIH)=9.132 E(NCS )=0.000 E(NOE )=44.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.227 E(kin)=39.818 temperature=2.722 | | Etotal =103.022 grad(E)=0.297 E(BOND)=27.360 E(ANGL)=28.979 | | E(DIHE)=6.509 E(IMPR)=15.794 E(VDW )=41.804 E(ELEC)=88.901 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=4.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7230.717 E(kin)=4787.795 temperature=327.332 | | Etotal =-12018.513 grad(E)=27.733 E(BOND)=1706.847 E(ANGL)=1292.904 | | E(DIHE)=2262.675 E(IMPR)=232.655 E(VDW )=718.284 E(ELEC)=-18289.909 | | E(HARM)=0.000 E(CDIH)=9.315 E(NCS )=0.000 E(NOE )=48.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7202.678 E(kin)=4764.104 temperature=325.712 | | Etotal =-11966.782 grad(E)=27.642 E(BOND)=1681.611 E(ANGL)=1319.747 | | E(DIHE)=2256.207 E(IMPR)=237.352 E(VDW )=773.429 E(ELEC)=-18291.036 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=47.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.009 E(kin)=34.366 temperature=2.350 | | Etotal =37.438 grad(E)=0.212 E(BOND)=20.577 E(ANGL)=25.975 | | E(DIHE)=5.522 E(IMPR)=11.535 E(VDW )=35.105 E(ELEC)=21.529 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=5.490 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7104.780 E(kin)=4774.883 temperature=326.449 | | Etotal =-11879.663 grad(E)=27.821 E(BOND)=1692.463 E(ANGL)=1333.116 | | E(DIHE)=2257.947 E(IMPR)=244.342 E(VDW )=738.382 E(ELEC)=-18199.994 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=45.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.190 E(kin)=38.842 temperature=2.656 | | Etotal =106.479 grad(E)=0.300 E(BOND)=26.440 E(ANGL)=29.566 | | E(DIHE)=6.318 E(IMPR)=15.333 E(VDW )=46.797 E(ELEC)=97.815 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=4.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7376.402 E(kin)=4725.294 temperature=323.059 | | Etotal =-12101.695 grad(E)=27.842 E(BOND)=1696.732 E(ANGL)=1324.343 | | E(DIHE)=2257.901 E(IMPR)=226.102 E(VDW )=821.545 E(ELEC)=-18477.707 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=40.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7296.608 E(kin)=4770.447 temperature=326.146 | | Etotal =-12067.054 grad(E)=27.525 E(BOND)=1686.379 E(ANGL)=1314.694 | | E(DIHE)=2256.796 E(IMPR)=235.767 E(VDW )=775.082 E(ELEC)=-18388.056 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=45.618 | | 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)=34.202 E(kin)=33.526 temperature=2.292 | | Etotal =50.876 grad(E)=0.330 E(BOND)=24.837 E(ANGL)=29.969 | | E(DIHE)=2.866 E(IMPR)=10.915 E(VDW )=46.606 E(ELEC)=84.244 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7152.737 E(kin)=4773.774 temperature=326.374 | | Etotal =-11926.511 grad(E)=27.747 E(BOND)=1690.942 E(ANGL)=1328.510 | | E(DIHE)=2257.659 E(IMPR)=242.199 E(VDW )=747.557 E(ELEC)=-18247.009 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=45.346 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.965 E(kin)=37.633 temperature=2.573 | | Etotal =125.438 grad(E)=0.333 E(BOND)=26.181 E(ANGL)=30.721 | | E(DIHE)=5.678 E(IMPR)=14.829 E(VDW )=49.377 E(ELEC)=124.826 | | E(HARM)=0.000 E(CDIH)=2.558 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.02765 0.01356 -0.01852 ang. mom. [amu A/ps] : -14881.05944-149644.85964 220388.88541 kin. ener. [Kcal/mol] : 0.37864 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-7653.167 E(kin)=4340.840 temperature=296.775 | | Etotal =-11994.007 grad(E)=27.959 E(BOND)=1672.683 E(ANGL)=1367.905 | | E(DIHE)=2257.901 E(IMPR)=314.278 E(VDW )=821.545 E(ELEC)=-18477.707 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=40.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8015.845 E(kin)=4449.392 temperature=304.196 | | Etotal =-12465.237 grad(E)=26.732 E(BOND)=1605.567 E(ANGL)=1219.152 | | E(DIHE)=2256.198 E(IMPR)=233.505 E(VDW )=774.979 E(ELEC)=-18609.674 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=47.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7894.374 E(kin)=4433.653 temperature=303.120 | | Etotal =-12328.027 grad(E)=27.025 E(BOND)=1604.064 E(ANGL)=1272.123 | | E(DIHE)=2257.662 E(IMPR)=234.553 E(VDW )=743.646 E(ELEC)=-18497.681 | | E(HARM)=0.000 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=48.879 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.214 E(kin)=51.076 temperature=3.492 | | Etotal =96.465 grad(E)=0.229 E(BOND)=40.179 E(ANGL)=30.707 | | E(DIHE)=5.998 E(IMPR)=15.542 E(VDW )=25.320 E(ELEC)=53.889 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=4.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8091.537 E(kin)=4407.925 temperature=301.361 | | Etotal =-12499.462 grad(E)=26.911 E(BOND)=1630.428 E(ANGL)=1232.345 | | E(DIHE)=2255.152 E(IMPR)=241.907 E(VDW )=839.863 E(ELEC)=-18754.579 | | E(HARM)=0.000 E(CDIH)=11.800 E(NCS )=0.000 E(NOE )=43.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8078.074 E(kin)=4397.086 temperature=300.620 | | Etotal =-12475.159 grad(E)=26.745 E(BOND)=1598.375 E(ANGL)=1259.406 | | E(DIHE)=2260.680 E(IMPR)=227.262 E(VDW )=800.016 E(ELEC)=-18672.189 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=42.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.795 E(kin)=35.133 temperature=2.402 | | Etotal =43.330 grad(E)=0.229 E(BOND)=38.468 E(ANGL)=21.957 | | E(DIHE)=9.030 E(IMPR)=10.462 E(VDW )=17.421 E(ELEC)=41.185 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7986.224 E(kin)=4415.370 temperature=301.870 | | Etotal =-12401.593 grad(E)=26.885 E(BOND)=1601.220 E(ANGL)=1265.764 | | E(DIHE)=2259.171 E(IMPR)=230.907 E(VDW )=771.831 E(ELEC)=-18584.935 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=45.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.619 E(kin)=47.496 temperature=3.247 | | Etotal =104.897 grad(E)=0.269 E(BOND)=39.436 E(ANGL)=27.440 | | E(DIHE)=7.813 E(IMPR)=13.740 E(VDW )=35.591 E(ELEC)=99.566 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=4.858 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8128.054 E(kin)=4402.318 temperature=300.978 | | Etotal =-12530.372 grad(E)=26.728 E(BOND)=1562.433 E(ANGL)=1276.955 | | E(DIHE)=2273.510 E(IMPR)=235.428 E(VDW )=929.190 E(ELEC)=-18859.901 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=45.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8123.270 E(kin)=4391.977 temperature=300.271 | | Etotal =-12515.247 grad(E)=26.697 E(BOND)=1590.972 E(ANGL)=1246.654 | | E(DIHE)=2267.087 E(IMPR)=236.677 E(VDW )=851.208 E(ELEC)=-18763.822 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=49.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.469 E(kin)=32.724 temperature=2.237 | | Etotal =35.455 grad(E)=0.189 E(BOND)=31.312 E(ANGL)=19.944 | | E(DIHE)=8.971 E(IMPR)=8.386 E(VDW )=33.224 E(ELEC)=37.733 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=1.839 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8031.906 E(kin)=4407.572 temperature=301.337 | | Etotal =-12439.478 grad(E)=26.822 E(BOND)=1597.804 E(ANGL)=1259.394 | | E(DIHE)=2261.810 E(IMPR)=232.831 E(VDW )=798.290 E(ELEC)=-18644.564 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=47.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.164 E(kin)=44.525 temperature=3.044 | | Etotal =103.078 grad(E)=0.260 E(BOND)=37.242 E(ANGL)=26.753 | | E(DIHE)=9.025 E(IMPR)=12.518 E(VDW )=51.113 E(ELEC)=119.142 | | E(HARM)=0.000 E(CDIH)=2.139 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 600802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8248.687 E(kin)=4367.410 temperature=298.591 | | Etotal =-12616.097 grad(E)=26.757 E(BOND)=1583.188 E(ANGL)=1262.014 | | E(DIHE)=2267.855 E(IMPR)=241.076 E(VDW )=900.281 E(ELEC)=-18925.098 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=45.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8214.138 E(kin)=4402.892 temperature=301.017 | | Etotal =-12617.030 grad(E)=26.567 E(BOND)=1582.142 E(ANGL)=1241.826 | | E(DIHE)=2268.646 E(IMPR)=230.197 E(VDW )=919.361 E(ELEC)=-18909.340 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=42.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.557 E(kin)=28.111 temperature=1.922 | | Etotal =37.765 grad(E)=0.257 E(BOND)=38.740 E(ANGL)=22.197 | | E(DIHE)=4.131 E(IMPR)=11.304 E(VDW )=35.011 E(ELEC)=45.482 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=4.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8077.464 E(kin)=4406.402 temperature=301.257 | | Etotal =-12483.866 grad(E)=26.758 E(BOND)=1593.888 E(ANGL)=1255.002 | | E(DIHE)=2263.519 E(IMPR)=232.172 E(VDW )=828.558 E(ELEC)=-18710.758 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=45.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.698 E(kin)=41.091 temperature=2.809 | | Etotal =119.316 grad(E)=0.282 E(BOND)=38.228 E(ANGL)=26.792 | | E(DIHE)=8.609 E(IMPR)=12.279 E(VDW )=70.811 E(ELEC)=155.911 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=4.824 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.04450 0.04975 0.01255 ang. mom. [amu A/ps] : 93756.96662 -13242.46482 240587.42015 kin. ener. [Kcal/mol] : 1.35239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-8507.050 E(kin)=4013.620 temperature=274.403 | | Etotal =-12520.671 grad(E)=26.942 E(BOND)=1559.600 E(ANGL)=1301.326 | | E(DIHE)=2267.855 E(IMPR)=320.778 E(VDW )=900.281 E(ELEC)=-18925.098 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=45.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8911.558 E(kin)=4017.185 temperature=274.647 | | Etotal =-12928.743 grad(E)=25.764 E(BOND)=1523.855 E(ANGL)=1171.380 | | E(DIHE)=2254.343 E(IMPR)=219.867 E(VDW )=910.566 E(ELEC)=-19068.513 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=50.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8777.342 E(kin)=4071.304 temperature=278.347 | | Etotal =-12848.646 grad(E)=26.003 E(BOND)=1512.918 E(ANGL)=1199.429 | | E(DIHE)=2269.729 E(IMPR)=229.483 E(VDW )=877.776 E(ELEC)=-18987.297 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=41.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.816 E(kin)=42.386 temperature=2.898 | | Etotal =94.034 grad(E)=0.316 E(BOND)=32.860 E(ANGL)=34.482 | | E(DIHE)=11.145 E(IMPR)=20.687 E(VDW )=23.838 E(ELEC)=63.126 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=7.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8998.225 E(kin)=4031.446 temperature=275.622 | | Etotal =-13029.670 grad(E)=25.649 E(BOND)=1545.424 E(ANGL)=1136.043 | | E(DIHE)=2246.783 E(IMPR)=214.352 E(VDW )=964.703 E(ELEC)=-19186.689 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=39.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8956.353 E(kin)=4033.301 temperature=275.749 | | Etotal =-12989.654 grad(E)=25.746 E(BOND)=1500.008 E(ANGL)=1168.498 | | E(DIHE)=2253.190 E(IMPR)=219.396 E(VDW )=941.783 E(ELEC)=-19123.412 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=43.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.027 E(kin)=23.393 temperature=1.599 | | Etotal =36.729 grad(E)=0.152 E(BOND)=29.724 E(ANGL)=23.117 | | E(DIHE)=7.684 E(IMPR)=11.217 E(VDW )=22.490 E(ELEC)=56.145 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=3.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8866.848 E(kin)=4052.302 temperature=277.048 | | Etotal =-12919.150 grad(E)=25.875 E(BOND)=1506.463 E(ANGL)=1183.964 | | E(DIHE)=2261.460 E(IMPR)=224.440 E(VDW )=909.780 E(ELEC)=-19055.354 | | E(HARM)=0.000 E(CDIH)=7.655 E(NCS )=0.000 E(NOE )=42.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.661 E(kin)=39.153 temperature=2.677 | | Etotal =100.332 grad(E)=0.279 E(BOND)=31.990 E(ANGL)=33.179 | | E(DIHE)=12.650 E(IMPR)=17.388 E(VDW )=39.513 E(ELEC)=90.556 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=5.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9051.114 E(kin)=4049.036 temperature=276.825 | | Etotal =-13100.150 grad(E)=25.607 E(BOND)=1520.561 E(ANGL)=1145.208 | | E(DIHE)=2250.071 E(IMPR)=240.198 E(VDW )=978.268 E(ELEC)=-19291.950 | | E(HARM)=0.000 E(CDIH)=9.623 E(NCS )=0.000 E(NOE )=47.870 | | 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)=-9022.623 E(kin)=4029.237 temperature=275.471 | | Etotal =-13051.859 grad(E)=25.674 E(BOND)=1498.394 E(ANGL)=1144.330 | | E(DIHE)=2252.288 E(IMPR)=220.562 E(VDW )=945.136 E(ELEC)=-19166.272 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=44.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.080 E(kin)=19.248 temperature=1.316 | | Etotal =25.481 grad(E)=0.164 E(BOND)=25.917 E(ANGL)=22.998 | | E(DIHE)=7.656 E(IMPR)=10.637 E(VDW )=14.536 E(ELEC)=49.105 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=3.163 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8918.773 E(kin)=4044.614 temperature=276.522 | | Etotal =-12963.386 grad(E)=25.808 E(BOND)=1503.773 E(ANGL)=1170.753 | | E(DIHE)=2258.402 E(IMPR)=223.147 E(VDW )=921.565 E(ELEC)=-19092.327 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=43.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.514 E(kin)=35.548 temperature=2.430 | | Etotal =104.121 grad(E)=0.264 E(BOND)=30.341 E(ANGL)=35.486 | | E(DIHE)=12.038 E(IMPR)=15.576 E(VDW )=37.270 E(ELEC)=94.893 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9143.023 E(kin)=3975.512 temperature=271.798 | | Etotal =-13118.535 grad(E)=25.928 E(BOND)=1557.806 E(ANGL)=1183.133 | | E(DIHE)=2250.581 E(IMPR)=229.373 E(VDW )=1024.805 E(ELEC)=-19414.303 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=42.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9104.971 E(kin)=4032.696 temperature=275.707 | | Etotal =-13137.666 grad(E)=25.580 E(BOND)=1492.790 E(ANGL)=1151.240 | | E(DIHE)=2250.158 E(IMPR)=230.991 E(VDW )=1039.553 E(ELEC)=-19358.880 | | E(HARM)=0.000 E(CDIH)=9.161 E(NCS )=0.000 E(NOE )=47.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.179 E(kin)=24.975 temperature=1.707 | | Etotal =31.468 grad(E)=0.179 E(BOND)=23.280 E(ANGL)=20.370 | | E(DIHE)=6.291 E(IMPR)=8.855 E(VDW )=26.977 E(ELEC)=46.788 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=3.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8965.322 E(kin)=4041.634 temperature=276.319 | | Etotal =-13006.956 grad(E)=25.751 E(BOND)=1501.028 E(ANGL)=1165.874 | | E(DIHE)=2256.341 E(IMPR)=225.108 E(VDW )=951.062 E(ELEC)=-19158.965 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=44.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.614 E(kin)=33.620 temperature=2.299 | | Etotal =118.632 grad(E)=0.265 E(BOND)=29.130 E(ANGL)=33.460 | | E(DIHE)=11.460 E(IMPR)=14.598 E(VDW )=61.919 E(ELEC)=143.606 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=5.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.01674 0.00172 0.01268 ang. mom. [amu A/ps] :-105144.83280 96742.92595 65564.27761 kin. ener. [Kcal/mol] : 0.13017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-9384.458 E(kin)=3651.659 temperature=249.657 | | Etotal =-13036.117 grad(E)=26.207 E(BOND)=1534.899 E(ANGL)=1220.121 | | E(DIHE)=2250.581 E(IMPR)=297.710 E(VDW )=1024.805 E(ELEC)=-19414.303 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=42.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9899.779 E(kin)=3678.083 temperature=251.463 | | Etotal =-13577.862 grad(E)=24.888 E(BOND)=1435.742 E(ANGL)=1097.728 | | E(DIHE)=2244.461 E(IMPR)=211.698 E(VDW )=1128.782 E(ELEC)=-19761.645 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=60.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9691.761 E(kin)=3720.087 temperature=254.335 | | Etotal =-13411.848 grad(E)=25.152 E(BOND)=1455.206 E(ANGL)=1104.989 | | E(DIHE)=2244.891 E(IMPR)=216.517 E(VDW )=1066.786 E(ELEC)=-19554.094 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=45.594 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.882 E(kin)=39.380 temperature=2.692 | | Etotal =147.719 grad(E)=0.423 E(BOND)=32.140 E(ANGL)=33.539 | | E(DIHE)=8.419 E(IMPR)=16.964 E(VDW )=26.510 E(ELEC)=116.132 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=5.557 | | 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 612852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10020.862 E(kin)=3665.054 temperature=250.573 | | Etotal =-13685.916 grad(E)=24.560 E(BOND)=1428.237 E(ANGL)=1074.564 | | E(DIHE)=2227.586 E(IMPR)=195.444 E(VDW )=1092.466 E(ELEC)=-19759.488 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=49.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9950.550 E(kin)=3670.685 temperature=250.957 | | Etotal =-13621.234 grad(E)=24.716 E(BOND)=1429.315 E(ANGL)=1059.971 | | E(DIHE)=2239.965 E(IMPR)=197.497 E(VDW )=1101.904 E(ELEC)=-19710.198 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=53.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.325 E(kin)=27.419 temperature=1.875 | | Etotal =44.569 grad(E)=0.217 E(BOND)=26.522 E(ANGL)=17.640 | | E(DIHE)=5.842 E(IMPR)=8.850 E(VDW )=25.777 E(ELEC)=29.219 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=6.170 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9821.155 E(kin)=3695.386 temperature=252.646 | | Etotal =-13516.541 grad(E)=24.934 E(BOND)=1442.261 E(ANGL)=1082.480 | | E(DIHE)=2242.428 E(IMPR)=207.007 E(VDW )=1084.345 E(ELEC)=-19632.146 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=49.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.666 E(kin)=41.970 temperature=2.869 | | Etotal =151.210 grad(E)=0.401 E(BOND)=32.183 E(ANGL)=34.995 | | E(DIHE)=7.653 E(IMPR)=16.538 E(VDW )=31.495 E(ELEC)=115.162 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10027.517 E(kin)=3686.802 temperature=252.059 | | Etotal =-13714.319 grad(E)=24.639 E(BOND)=1428.702 E(ANGL)=1040.332 | | E(DIHE)=2242.247 E(IMPR)=199.805 E(VDW )=1071.182 E(ELEC)=-19754.109 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=50.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10027.978 E(kin)=3658.750 temperature=250.142 | | Etotal =-13686.728 grad(E)=24.585 E(BOND)=1411.644 E(ANGL)=1047.545 | | E(DIHE)=2237.018 E(IMPR)=204.293 E(VDW )=1089.393 E(ELEC)=-19727.650 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=45.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.798 E(kin)=16.702 temperature=1.142 | | Etotal =17.531 grad(E)=0.152 E(BOND)=27.117 E(ANGL)=21.330 | | E(DIHE)=6.184 E(IMPR)=6.960 E(VDW )=15.920 E(ELEC)=36.360 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9890.096 E(kin)=3683.174 temperature=251.811 | | Etotal =-13573.270 grad(E)=24.818 E(BOND)=1432.055 E(ANGL)=1070.835 | | E(DIHE)=2240.625 E(IMPR)=206.102 E(VDW )=1086.028 E(ELEC)=-19663.981 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=48.295 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.474 E(kin)=39.567 temperature=2.705 | | Etotal =147.586 grad(E)=0.377 E(BOND)=33.822 E(ANGL)=35.204 | | E(DIHE)=7.636 E(IMPR)=14.146 E(VDW )=27.412 E(ELEC)=106.344 | | E(HARM)=0.000 E(CDIH)=2.258 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 614404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10061.570 E(kin)=3623.964 temperature=247.763 | | Etotal =-13685.534 grad(E)=24.715 E(BOND)=1433.229 E(ANGL)=1088.506 | | E(DIHE)=2245.085 E(IMPR)=195.806 E(VDW )=1121.341 E(ELEC)=-19818.200 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=43.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10027.412 E(kin)=3659.258 temperature=250.176 | | Etotal =-13686.670 grad(E)=24.591 E(BOND)=1423.449 E(ANGL)=1047.402 | | E(DIHE)=2243.609 E(IMPR)=196.237 E(VDW )=1078.956 E(ELEC)=-19729.391 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=46.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.402 E(kin)=24.301 temperature=1.661 | | Etotal =32.716 grad(E)=0.164 E(BOND)=16.344 E(ANGL)=13.490 | | E(DIHE)=5.555 E(IMPR)=8.549 E(VDW )=15.734 E(ELEC)=38.215 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9924.425 E(kin)=3677.195 temperature=251.403 | | Etotal =-13601.620 grad(E)=24.761 E(BOND)=1429.904 E(ANGL)=1064.977 | | E(DIHE)=2241.371 E(IMPR)=203.636 E(VDW )=1084.260 E(ELEC)=-19680.333 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=47.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.960 E(kin)=37.803 temperature=2.584 | | Etotal =137.895 grad(E)=0.351 E(BOND)=30.637 E(ANGL)=32.832 | | E(DIHE)=7.288 E(IMPR)=13.660 E(VDW )=25.196 E(ELEC)=98.230 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.01149 -0.01446 -0.03677 ang. mom. [amu A/ps] : 106813.94845 -34307.79208 83402.78324 kin. ener. [Kcal/mol] : 0.49637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-10340.416 E(kin)=3265.240 temperature=223.238 | | Etotal =-13605.656 grad(E)=25.136 E(BOND)=1413.335 E(ANGL)=1125.676 | | E(DIHE)=2245.085 E(IMPR)=258.407 E(VDW )=1121.341 E(ELEC)=-19818.200 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=43.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10776.289 E(kin)=3322.216 temperature=227.133 | | Etotal =-14098.505 grad(E)=24.156 E(BOND)=1375.598 E(ANGL)=969.320 | | E(DIHE)=2238.694 E(IMPR)=193.771 E(VDW )=1046.348 E(ELEC)=-19967.787 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=40.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10592.454 E(kin)=3345.501 temperature=228.725 | | Etotal =-13937.955 grad(E)=24.167 E(BOND)=1380.293 E(ANGL)=1003.064 | | E(DIHE)=2243.995 E(IMPR)=207.486 E(VDW )=1031.323 E(ELEC)=-19857.694 | | E(HARM)=0.000 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=45.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.243 E(kin)=25.695 temperature=1.757 | | Etotal =119.971 grad(E)=0.286 E(BOND)=25.528 E(ANGL)=34.630 | | E(DIHE)=4.634 E(IMPR)=10.850 E(VDW )=31.174 E(ELEC)=72.345 | | E(HARM)=0.000 E(CDIH)=2.431 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 | ------------------------------------------------------------------------------- NBONDS: found 616858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10936.712 E(kin)=3296.055 temperature=225.345 | | Etotal =-14232.767 grad(E)=23.547 E(BOND)=1393.468 E(ANGL)=928.374 | | E(DIHE)=2243.479 E(IMPR)=212.579 E(VDW )=1231.019 E(ELEC)=-20296.483 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=47.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10863.399 E(kin)=3309.433 temperature=226.259 | | Etotal =-14172.832 grad(E)=23.677 E(BOND)=1352.644 E(ANGL)=970.368 | | E(DIHE)=2244.119 E(IMPR)=204.252 E(VDW )=1138.020 E(ELEC)=-20132.629 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=44.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.663 E(kin)=25.296 temperature=1.729 | | Etotal =43.952 grad(E)=0.218 E(BOND)=26.730 E(ANGL)=17.466 | | E(DIHE)=5.552 E(IMPR)=7.998 E(VDW )=64.193 E(ELEC)=95.862 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=4.761 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10727.927 E(kin)=3327.467 temperature=227.492 | | Etotal =-14055.394 grad(E)=23.922 E(BOND)=1366.468 E(ANGL)=986.716 | | E(DIHE)=2244.057 E(IMPR)=205.869 E(VDW )=1084.671 E(ELEC)=-19995.162 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=45.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.264 E(kin)=31.230 temperature=2.135 | | Etotal =148.170 grad(E)=0.353 E(BOND)=29.567 E(ANGL)=31.928 | | E(DIHE)=5.114 E(IMPR)=9.667 E(VDW )=73.433 E(ELEC)=161.583 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10909.126 E(kin)=3305.255 temperature=225.974 | | Etotal =-14214.381 grad(E)=23.359 E(BOND)=1368.873 E(ANGL)=955.635 | | E(DIHE)=2244.707 E(IMPR)=194.498 E(VDW )=1289.929 E(ELEC)=-20321.570 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=47.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10941.723 E(kin)=3287.417 temperature=224.754 | | Etotal =-14229.140 grad(E)=23.544 E(BOND)=1353.977 E(ANGL)=956.601 | | E(DIHE)=2235.656 E(IMPR)=199.998 E(VDW )=1274.679 E(ELEC)=-20304.586 | | E(HARM)=0.000 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=46.135 | | 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)=13.320 E(kin)=26.074 temperature=1.783 | | Etotal =30.223 grad(E)=0.252 E(BOND)=29.875 E(ANGL)=15.675 | | E(DIHE)=5.425 E(IMPR)=8.904 E(VDW )=22.202 E(ELEC)=39.350 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=2.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10799.192 E(kin)=3314.117 temperature=226.580 | | Etotal =-14113.309 grad(E)=23.796 E(BOND)=1362.304 E(ANGL)=976.678 | | E(DIHE)=2241.257 E(IMPR)=203.912 E(VDW )=1148.007 E(ELEC)=-20098.303 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=45.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.906 E(kin)=35.118 temperature=2.401 | | Etotal =147.136 grad(E)=0.369 E(BOND)=30.248 E(ANGL)=31.033 | | E(DIHE)=6.552 E(IMPR)=9.818 E(VDW )=108.546 E(ELEC)=197.986 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=3.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10947.440 E(kin)=3292.144 temperature=225.077 | | Etotal =-14239.585 grad(E)=23.582 E(BOND)=1368.365 E(ANGL)=945.167 | | E(DIHE)=2259.470 E(IMPR)=196.623 E(VDW )=1175.496 E(ELEC)=-20236.682 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=44.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10950.890 E(kin)=3296.027 temperature=225.343 | | Etotal =-14246.917 grad(E)=23.482 E(BOND)=1351.708 E(ANGL)=959.526 | | E(DIHE)=2249.947 E(IMPR)=194.326 E(VDW )=1224.886 E(ELEC)=-20280.799 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=46.399 | | 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)=18.815 E(kin)=20.549 temperature=1.405 | | Etotal =22.439 grad(E)=0.214 E(BOND)=24.940 E(ANGL)=19.062 | | E(DIHE)=6.373 E(IMPR)=5.574 E(VDW )=50.480 E(ELEC)=40.841 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=3.848 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10837.116 E(kin)=3309.594 temperature=226.270 | | Etotal =-14146.711 grad(E)=23.718 E(BOND)=1359.655 E(ANGL)=972.390 | | E(DIHE)=2243.429 E(IMPR)=201.515 E(VDW )=1167.227 E(ELEC)=-20143.927 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=45.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.414 E(kin)=33.043 temperature=2.259 | | Etotal =140.391 grad(E)=0.363 E(BOND)=29.373 E(ANGL)=29.467 | | E(DIHE)=7.517 E(IMPR)=9.863 E(VDW )=102.868 E(ELEC)=189.896 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=3.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.00842 0.00049 0.02890 ang. mom. [amu A/ps] : -85018.81136 -4183.83950 43113.62406 kin. ener. [Kcal/mol] : 0.26571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-11304.557 E(kin)=2909.170 temperature=198.894 | | Etotal =-14213.726 grad(E)=23.675 E(BOND)=1348.210 E(ANGL)=977.014 | | E(DIHE)=2259.470 E(IMPR)=210.790 E(VDW )=1175.496 E(ELEC)=-20236.682 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=44.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11633.782 E(kin)=2930.898 temperature=200.380 | | Etotal =-14564.679 grad(E)=22.240 E(BOND)=1293.692 E(ANGL)=886.063 | | E(DIHE)=2238.623 E(IMPR)=187.170 E(VDW )=1231.649 E(ELEC)=-20461.565 | | E(HARM)=0.000 E(CDIH)=10.621 E(NCS )=0.000 E(NOE )=49.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11533.750 E(kin)=2965.312 temperature=202.733 | | Etotal =-14499.061 grad(E)=22.444 E(BOND)=1282.406 E(ANGL)=895.898 | | E(DIHE)=2244.892 E(IMPR)=183.885 E(VDW )=1177.955 E(ELEC)=-20335.930 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=45.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.327 E(kin)=36.546 temperature=2.499 | | Etotal =80.049 grad(E)=0.311 E(BOND)=25.972 E(ANGL)=26.616 | | E(DIHE)=7.052 E(IMPR)=5.885 E(VDW )=27.592 E(ELEC)=59.358 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11745.757 E(kin)=2944.110 temperature=201.283 | | Etotal =-14689.867 grad(E)=22.038 E(BOND)=1287.359 E(ANGL)=848.379 | | E(DIHE)=2251.476 E(IMPR)=183.051 E(VDW )=1253.026 E(ELEC)=-20562.319 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=40.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11689.696 E(kin)=2939.346 temperature=200.957 | | Etotal =-14629.043 grad(E)=22.148 E(BOND)=1270.567 E(ANGL)=877.641 | | E(DIHE)=2242.847 E(IMPR)=178.636 E(VDW )=1282.605 E(ELEC)=-20532.750 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=44.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.494 E(kin)=21.614 temperature=1.478 | | Etotal =39.015 grad(E)=0.168 E(BOND)=30.832 E(ANGL)=15.847 | | E(DIHE)=4.081 E(IMPR)=8.700 E(VDW )=31.132 E(ELEC)=60.017 | | E(HARM)=0.000 E(CDIH)=1.583 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 100 steps ----------------------------- | E(kin)+E(total)=-11611.723 E(kin)=2952.329 temperature=201.845 | | Etotal =-14564.052 grad(E)=22.296 E(BOND)=1276.486 E(ANGL)=886.770 | | E(DIHE)=2243.869 E(IMPR)=181.260 E(VDW )=1230.280 E(ELEC)=-20434.340 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=44.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.449 E(kin)=32.710 temperature=2.236 | | Etotal =90.492 grad(E)=0.290 E(BOND)=29.114 E(ANGL)=23.730 | | E(DIHE)=5.851 E(IMPR)=7.877 E(VDW )=60.026 E(ELEC)=115.097 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=4.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11779.476 E(kin)=2931.622 temperature=200.429 | | Etotal =-14711.098 grad(E)=22.167 E(BOND)=1242.563 E(ANGL)=867.899 | | E(DIHE)=2245.626 E(IMPR)=189.362 E(VDW )=1174.079 E(ELEC)=-20472.621 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=41.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11768.952 E(kin)=2929.964 temperature=200.316 | | Etotal =-14698.916 grad(E)=21.965 E(BOND)=1253.815 E(ANGL)=879.048 | | E(DIHE)=2245.601 E(IMPR)=183.674 E(VDW )=1229.842 E(ELEC)=-20537.586 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=41.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.335 E(kin)=20.174 temperature=1.379 | | Etotal =20.893 grad(E)=0.244 E(BOND)=19.681 E(ANGL)=16.519 | | E(DIHE)=4.372 E(IMPR)=7.428 E(VDW )=22.413 E(ELEC)=25.444 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=3.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11664.133 E(kin)=2944.874 temperature=201.335 | | Etotal =-14609.007 grad(E)=22.185 E(BOND)=1268.929 E(ANGL)=884.196 | | E(DIHE)=2244.447 E(IMPR)=182.065 E(VDW )=1230.134 E(ELEC)=-20468.755 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=43.879 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.179 E(kin)=30.986 temperature=2.118 | | Etotal =98.217 grad(E)=0.317 E(BOND)=28.433 E(ANGL)=21.900 | | E(DIHE)=5.465 E(IMPR)=7.813 E(VDW )=50.691 E(ELEC)=106.846 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11834.413 E(kin)=2926.463 temperature=200.077 | | Etotal =-14760.876 grad(E)=21.654 E(BOND)=1236.673 E(ANGL)=858.341 | | E(DIHE)=2232.110 E(IMPR)=191.600 E(VDW )=1285.751 E(ELEC)=-20618.364 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=50.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11813.311 E(kin)=2931.113 temperature=200.394 | | Etotal =-14744.425 grad(E)=21.898 E(BOND)=1252.679 E(ANGL)=869.017 | | E(DIHE)=2244.020 E(IMPR)=181.211 E(VDW )=1246.107 E(ELEC)=-20590.120 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=46.366 | | 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)=14.412 E(kin)=16.415 temperature=1.122 | | Etotal =21.311 grad(E)=0.258 E(BOND)=14.563 E(ANGL)=17.926 | | E(DIHE)=7.771 E(IMPR)=7.493 E(VDW )=30.273 E(ELEC)=46.913 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=1.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11701.427 E(kin)=2941.434 temperature=201.100 | | Etotal =-14642.861 grad(E)=22.113 E(BOND)=1264.866 E(ANGL)=880.401 | | E(DIHE)=2244.340 E(IMPR)=181.851 E(VDW )=1234.127 E(ELEC)=-20499.096 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=44.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.782 E(kin)=28.687 temperature=1.961 | | Etotal =103.860 grad(E)=0.328 E(BOND)=26.624 E(ANGL)=21.983 | | E(DIHE)=6.126 E(IMPR)=7.743 E(VDW )=46.948 E(ELEC)=108.968 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.01153 -0.01153 0.01518 ang. mom. [amu A/ps] :-118349.98823-108741.46116-120104.78045 kin. ener. [Kcal/mol] : 0.14554 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-12220.566 E(kin)=2517.516 temperature=172.118 | | Etotal =-14738.082 grad(E)=21.719 E(BOND)=1220.196 E(ANGL)=889.398 | | E(DIHE)=2232.110 E(IMPR)=199.812 E(VDW )=1285.751 E(ELEC)=-20618.364 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=50.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12483.422 E(kin)=2575.811 temperature=176.103 | | Etotal =-15059.233 grad(E)=20.770 E(BOND)=1216.311 E(ANGL)=811.234 | | E(DIHE)=2226.800 E(IMPR)=166.059 E(VDW )=1232.018 E(ELEC)=-20754.684 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=39.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12374.380 E(kin)=2592.353 temperature=177.234 | | Etotal =-14966.733 grad(E)=21.048 E(BOND)=1216.421 E(ANGL)=816.459 | | E(DIHE)=2237.478 E(IMPR)=171.342 E(VDW )=1244.563 E(ELEC)=-20705.725 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=47.068 | | 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)=87.219 E(kin)=25.826 temperature=1.766 | | Etotal =79.115 grad(E)=0.226 E(BOND)=30.321 E(ANGL)=26.013 | | E(DIHE)=5.205 E(IMPR)=8.020 E(VDW )=17.051 E(ELEC)=47.974 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=4.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12575.513 E(kin)=2548.912 temperature=174.264 | | Etotal =-15124.425 grad(E)=20.894 E(BOND)=1234.275 E(ANGL)=782.171 | | E(DIHE)=2242.915 E(IMPR)=164.712 E(VDW )=1296.303 E(ELEC)=-20895.605 | | E(HARM)=0.000 E(CDIH)=8.907 E(NCS )=0.000 E(NOE )=41.897 | | 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)=-12532.525 E(kin)=2571.025 temperature=175.776 | | Etotal =-15103.551 grad(E)=20.734 E(BOND)=1198.088 E(ANGL)=789.279 | | E(DIHE)=2236.609 E(IMPR)=162.590 E(VDW )=1265.805 E(ELEC)=-20805.772 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=44.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.852 E(kin)=18.186 temperature=1.243 | | Etotal =31.734 grad(E)=0.217 E(BOND)=27.914 E(ANGL)=17.737 | | E(DIHE)=6.956 E(IMPR)=4.683 E(VDW )=12.071 E(ELEC)=45.112 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=3.750 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12453.453 E(kin)=2581.689 temperature=176.505 | | Etotal =-15035.142 grad(E)=20.891 E(BOND)=1207.255 E(ANGL)=802.869 | | E(DIHE)=2237.043 E(IMPR)=166.966 E(VDW )=1255.184 E(ELEC)=-20755.748 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=45.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.195 E(kin)=24.750 temperature=1.692 | | Etotal =91.175 grad(E)=0.271 E(BOND)=30.550 E(ANGL)=26.083 | | E(DIHE)=6.159 E(IMPR)=7.892 E(VDW )=18.194 E(ELEC)=68.342 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12615.961 E(kin)=2577.440 temperature=176.214 | | Etotal =-15193.400 grad(E)=20.730 E(BOND)=1181.992 E(ANGL)=793.077 | | E(DIHE)=2239.521 E(IMPR)=146.011 E(VDW )=1366.226 E(ELEC)=-20970.603 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=44.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12605.181 E(kin)=2565.413 temperature=175.392 | | Etotal =-15170.594 grad(E)=20.597 E(BOND)=1194.328 E(ANGL)=790.072 | | E(DIHE)=2237.462 E(IMPR)=159.670 E(VDW )=1316.912 E(ELEC)=-20916.944 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=41.845 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.648 E(kin)=18.162 temperature=1.242 | | Etotal =23.865 grad(E)=0.203 E(BOND)=22.339 E(ANGL)=17.218 | | E(DIHE)=6.025 E(IMPR)=6.713 E(VDW )=21.948 E(ELEC)=36.479 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12504.029 E(kin)=2576.264 temperature=176.134 | | Etotal =-15080.292 grad(E)=20.793 E(BOND)=1202.946 E(ANGL)=798.603 | | E(DIHE)=2237.183 E(IMPR)=164.534 E(VDW )=1275.760 E(ELEC)=-20809.480 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=44.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.428 E(kin)=24.025 temperature=1.643 | | Etotal =99.040 grad(E)=0.286 E(BOND)=28.735 E(ANGL)=24.265 | | E(DIHE)=6.118 E(IMPR)=8.269 E(VDW )=35.043 E(ELEC)=96.600 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=4.072 | | 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 627682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12652.918 E(kin)=2554.516 temperature=174.647 | | Etotal =-15207.434 grad(E)=20.700 E(BOND)=1169.344 E(ANGL)=789.567 | | E(DIHE)=2241.492 E(IMPR)=156.748 E(VDW )=1326.931 E(ELEC)=-20937.703 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=39.601 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12644.494 E(kin)=2563.906 temperature=175.289 | | Etotal =-15208.400 grad(E)=20.519 E(BOND)=1189.597 E(ANGL)=779.946 | | E(DIHE)=2243.098 E(IMPR)=162.918 E(VDW )=1344.273 E(ELEC)=-20977.455 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=42.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.100 E(kin)=20.253 temperature=1.385 | | Etotal =21.274 grad(E)=0.247 E(BOND)=25.213 E(ANGL)=18.603 | | E(DIHE)=5.063 E(IMPR)=5.751 E(VDW )=8.962 E(ELEC)=26.329 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=1.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12539.145 E(kin)=2573.174 temperature=175.923 | | Etotal =-15112.319 grad(E)=20.725 E(BOND)=1199.609 E(ANGL)=793.939 | | E(DIHE)=2238.662 E(IMPR)=164.130 E(VDW )=1292.888 E(ELEC)=-20851.474 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=44.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.449 E(kin)=23.750 temperature=1.624 | | Etotal =102.699 grad(E)=0.301 E(BOND)=28.489 E(ANGL)=24.359 | | E(DIHE)=6.406 E(IMPR)=7.748 E(VDW )=42.676 E(ELEC)=111.635 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.00011 0.03978 -0.00989 ang. mom. [amu A/ps] : -37532.97402 -27317.85756 19345.24791 kin. ener. [Kcal/mol] : 0.49256 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-12918.423 E(kin)=2257.808 temperature=154.362 | | Etotal =-15176.231 grad(E)=20.885 E(BOND)=1161.088 E(ANGL)=820.257 | | E(DIHE)=2241.492 E(IMPR)=165.518 E(VDW )=1326.931 E(ELEC)=-20937.703 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=39.601 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13371.156 E(kin)=2222.287 temperature=151.933 | | Etotal =-15593.443 grad(E)=19.337 E(BOND)=1080.407 E(ANGL)=722.484 | | E(DIHE)=2229.209 E(IMPR)=141.984 E(VDW )=1331.543 E(ELEC)=-21147.770 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=43.186 | | 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)=-13209.340 E(kin)=2248.099 temperature=153.698 | | Etotal =-15457.439 grad(E)=19.947 E(BOND)=1130.827 E(ANGL)=736.776 | | E(DIHE)=2237.800 E(IMPR)=158.990 E(VDW )=1300.965 E(ELEC)=-21071.529 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=44.046 | | 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)=135.316 E(kin)=31.704 temperature=2.168 | | Etotal =109.543 grad(E)=0.321 E(BOND)=24.370 E(ANGL)=21.777 | | E(DIHE)=4.605 E(IMPR)=8.595 E(VDW )=22.304 E(ELEC)=73.043 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13461.492 E(kin)=2192.754 temperature=149.914 | | Etotal =-15654.246 grad(E)=19.560 E(BOND)=1112.614 E(ANGL)=714.185 | | E(DIHE)=2232.947 E(IMPR)=151.608 E(VDW )=1363.347 E(ELEC)=-21282.558 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=45.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13409.464 E(kin)=2205.111 temperature=150.759 | | Etotal =-15614.575 grad(E)=19.510 E(BOND)=1113.972 E(ANGL)=710.117 | | E(DIHE)=2229.855 E(IMPR)=151.632 E(VDW )=1363.108 E(ELEC)=-21231.522 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=42.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.757 E(kin)=14.111 temperature=0.965 | | Etotal =30.605 grad(E)=0.110 E(BOND)=22.112 E(ANGL)=12.348 | | E(DIHE)=4.198 E(IMPR)=7.487 E(VDW )=13.800 E(ELEC)=45.314 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13309.402 E(kin)=2226.605 temperature=152.229 | | Etotal =-15536.007 grad(E)=19.728 E(BOND)=1122.400 E(ANGL)=723.446 | | E(DIHE)=2233.827 E(IMPR)=155.311 E(VDW )=1332.036 E(ELEC)=-21151.525 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=43.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.549 E(kin)=32.621 temperature=2.230 | | Etotal =112.432 grad(E)=0.325 E(BOND)=24.748 E(ANGL)=22.159 | | E(DIHE)=5.933 E(IMPR)=8.860 E(VDW )=36.185 E(ELEC)=100.468 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=3.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13471.311 E(kin)=2209.867 temperature=151.084 | | Etotal =-15681.178 grad(E)=19.212 E(BOND)=1087.604 E(ANGL)=713.094 | | E(DIHE)=2232.355 E(IMPR)=153.257 E(VDW )=1318.624 E(ELEC)=-21231.884 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=39.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13460.961 E(kin)=2195.041 temperature=150.071 | | Etotal =-15656.002 grad(E)=19.395 E(BOND)=1105.856 E(ANGL)=707.056 | | E(DIHE)=2233.168 E(IMPR)=152.522 E(VDW )=1346.441 E(ELEC)=-21249.801 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=43.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.608 E(kin)=15.342 temperature=1.049 | | Etotal =16.945 grad(E)=0.137 E(BOND)=26.157 E(ANGL)=15.474 | | E(DIHE)=3.466 E(IMPR)=8.225 E(VDW )=16.802 E(ELEC)=24.584 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=3.229 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13359.922 E(kin)=2216.084 temperature=151.509 | | Etotal =-15576.005 grad(E)=19.617 E(BOND)=1116.885 E(ANGL)=717.983 | | E(DIHE)=2233.608 E(IMPR)=154.381 E(VDW )=1336.838 E(ELEC)=-21184.284 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=43.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.580 E(kin)=31.769 temperature=2.172 | | Etotal =108.272 grad(E)=0.318 E(BOND)=26.404 E(ANGL)=21.607 | | E(DIHE)=5.250 E(IMPR)=8.753 E(VDW )=31.830 E(ELEC)=95.273 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=3.658 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13438.669 E(kin)=2194.565 temperature=150.038 | | Etotal =-15633.233 grad(E)=19.501 E(BOND)=1069.778 E(ANGL)=725.651 | | E(DIHE)=2237.235 E(IMPR)=150.857 E(VDW )=1355.084 E(ELEC)=-21226.451 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=48.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13442.259 E(kin)=2190.174 temperature=149.738 | | Etotal =-15632.433 grad(E)=19.440 E(BOND)=1111.517 E(ANGL)=714.045 | | E(DIHE)=2239.072 E(IMPR)=151.796 E(VDW )=1359.562 E(ELEC)=-21258.737 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=44.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.972 E(kin)=15.880 temperature=1.086 | | Etotal =17.948 grad(E)=0.139 E(BOND)=29.653 E(ANGL)=16.218 | | E(DIHE)=5.502 E(IMPR)=6.279 E(VDW )=26.083 E(ELEC)=40.455 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=2.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13380.506 E(kin)=2209.606 temperature=151.066 | | Etotal =-15590.112 grad(E)=19.573 E(BOND)=1115.543 E(ANGL)=716.998 | | E(DIHE)=2234.974 E(IMPR)=153.735 E(VDW )=1342.519 E(ELEC)=-21202.897 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=43.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.111 E(kin)=30.755 temperature=2.103 | | Etotal =97.312 grad(E)=0.294 E(BOND)=27.352 E(ANGL)=20.465 | | E(DIHE)=5.817 E(IMPR)=8.281 E(VDW )=32.043 E(ELEC)=90.864 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=3.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.00532 -0.00571 0.00973 ang. mom. [amu A/ps] : 13545.58104 -32809.94298 -67639.12338 kin. ener. [Kcal/mol] : 0.04564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-13775.489 E(kin)=1823.902 temperature=124.697 | | Etotal =-15599.391 grad(E)=19.699 E(BOND)=1069.778 E(ANGL)=753.755 | | E(DIHE)=2237.235 E(IMPR)=156.596 E(VDW )=1355.084 E(ELEC)=-21226.451 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=48.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14187.689 E(kin)=1847.251 temperature=126.293 | | Etotal =-16034.940 grad(E)=18.117 E(BOND)=1014.743 E(ANGL)=642.309 | | E(DIHE)=2236.708 E(IMPR)=133.920 E(VDW )=1377.314 E(ELEC)=-21480.747 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=34.896 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14018.232 E(kin)=1878.928 temperature=128.459 | | Etotal =-15897.160 grad(E)=18.328 E(BOND)=1047.587 E(ANGL)=658.616 | | E(DIHE)=2241.983 E(IMPR)=142.129 E(VDW )=1373.311 E(ELEC)=-21409.964 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=44.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.799 E(kin)=21.430 temperature=1.465 | | Etotal =109.030 grad(E)=0.370 E(BOND)=23.953 E(ANGL)=24.399 | | E(DIHE)=4.698 E(IMPR)=5.700 E(VDW )=10.432 E(ELEC)=65.550 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=3.588 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14242.033 E(kin)=1844.114 temperature=126.078 | | Etotal =-16086.147 grad(E)=17.882 E(BOND)=1018.231 E(ANGL)=608.352 | | E(DIHE)=2227.757 E(IMPR)=137.124 E(VDW )=1370.874 E(ELEC)=-21508.052 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=55.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14228.161 E(kin)=1834.719 temperature=125.436 | | Etotal =-16062.880 grad(E)=17.821 E(BOND)=1021.316 E(ANGL)=627.034 | | E(DIHE)=2233.491 E(IMPR)=137.265 E(VDW )=1392.441 E(ELEC)=-21523.123 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=43.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.545 E(kin)=12.350 temperature=0.844 | | Etotal =16.064 grad(E)=0.110 E(BOND)=19.702 E(ANGL)=10.098 | | E(DIHE)=5.364 E(IMPR)=7.158 E(VDW )=27.784 E(ELEC)=34.206 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=4.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14123.197 E(kin)=1856.824 temperature=126.947 | | Etotal =-15980.020 grad(E)=18.075 E(BOND)=1034.452 E(ANGL)=642.825 | | E(DIHE)=2237.737 E(IMPR)=139.697 E(VDW )=1382.876 E(ELEC)=-21466.543 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=44.046 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.118 E(kin)=28.187 temperature=1.927 | | Etotal =113.748 grad(E)=0.372 E(BOND)=25.564 E(ANGL)=24.454 | | E(DIHE)=6.592 E(IMPR)=6.912 E(VDW )=23.063 E(ELEC)=77.037 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=4.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14276.378 E(kin)=1827.967 temperature=124.975 | | Etotal =-16104.345 grad(E)=17.672 E(BOND)=1006.177 E(ANGL)=623.342 | | E(DIHE)=2230.043 E(IMPR)=139.845 E(VDW )=1443.709 E(ELEC)=-21599.004 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=45.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14262.213 E(kin)=1831.903 temperature=125.244 | | Etotal =-16094.116 grad(E)=17.724 E(BOND)=1021.440 E(ANGL)=618.451 | | E(DIHE)=2231.125 E(IMPR)=136.548 E(VDW )=1416.923 E(ELEC)=-21568.826 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=44.759 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.827 E(kin)=12.088 temperature=0.826 | | Etotal =13.566 grad(E)=0.105 E(BOND)=21.532 E(ANGL)=11.469 | | E(DIHE)=3.713 E(IMPR)=5.099 E(VDW )=18.555 E(ELEC)=19.397 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14169.536 E(kin)=1848.517 temperature=126.379 | | Etotal =-16018.052 grad(E)=17.958 E(BOND)=1030.114 E(ANGL)=634.700 | | E(DIHE)=2235.533 E(IMPR)=138.647 E(VDW )=1394.225 E(ELEC)=-21500.638 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=44.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.826 E(kin)=26.765 temperature=1.830 | | Etotal =107.610 grad(E)=0.351 E(BOND)=25.057 E(ANGL)=23.969 | | E(DIHE)=6.579 E(IMPR)=6.536 E(VDW )=26.962 E(ELEC)=80.042 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=4.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14263.357 E(kin)=1825.832 temperature=124.829 | | Etotal =-16089.188 grad(E)=17.798 E(BOND)=1011.366 E(ANGL)=639.923 | | E(DIHE)=2229.546 E(IMPR)=133.941 E(VDW )=1415.838 E(ELEC)=-21564.811 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=40.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14264.138 E(kin)=1826.973 temperature=124.907 | | Etotal =-16091.111 grad(E)=17.706 E(BOND)=1017.334 E(ANGL)=622.300 | | E(DIHE)=2229.680 E(IMPR)=139.028 E(VDW )=1414.816 E(ELEC)=-21562.201 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=43.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.540 E(kin)=11.662 temperature=0.797 | | Etotal =15.790 grad(E)=0.101 E(BOND)=19.197 E(ANGL)=10.958 | | E(DIHE)=2.072 E(IMPR)=5.122 E(VDW )=14.643 E(ELEC)=25.577 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=3.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14193.186 E(kin)=1843.131 temperature=126.011 | | Etotal =-16036.317 grad(E)=17.895 E(BOND)=1026.919 E(ANGL)=631.600 | | E(DIHE)=2234.070 E(IMPR)=138.743 E(VDW )=1399.373 E(ELEC)=-21516.029 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=44.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.827 E(kin)=25.658 temperature=1.754 | | Etotal =98.732 grad(E)=0.327 E(BOND)=24.365 E(ANGL)=22.130 | | E(DIHE)=6.321 E(IMPR)=6.215 E(VDW )=26.044 E(ELEC)=75.361 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=3.994 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.02039 0.00108 -0.02815 ang. mom. [amu A/ps] : -48369.33544 83231.27275 150360.81866 kin. ener. [Kcal/mol] : 0.35458 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-14643.099 E(kin)=1423.590 temperature=97.328 | | Etotal =-16066.689 grad(E)=17.919 E(BOND)=1011.366 E(ANGL)=662.422 | | E(DIHE)=2229.546 E(IMPR)=133.941 E(VDW )=1415.838 E(ELEC)=-21564.811 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=40.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14989.527 E(kin)=1490.407 temperature=101.896 | | Etotal =-16479.935 grad(E)=16.257 E(BOND)=923.367 E(ANGL)=557.939 | | E(DIHE)=2231.861 E(IMPR)=126.820 E(VDW )=1456.436 E(ELEC)=-21823.199 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=41.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14845.327 E(kin)=1506.112 temperature=102.970 | | Etotal =-16351.440 grad(E)=16.484 E(BOND)=953.635 E(ANGL)=571.779 | | E(DIHE)=2230.218 E(IMPR)=130.536 E(VDW )=1433.355 E(ELEC)=-21718.272 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=42.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.858 E(kin)=23.036 temperature=1.575 | | Etotal =95.970 grad(E)=0.393 E(BOND)=21.707 E(ANGL)=25.434 | | E(DIHE)=2.318 E(IMPR)=5.559 E(VDW )=17.531 E(ELEC)=78.261 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15068.463 E(kin)=1456.185 temperature=99.557 | | Etotal =-16524.648 grad(E)=15.947 E(BOND)=946.024 E(ANGL)=527.512 | | E(DIHE)=2228.204 E(IMPR)=120.086 E(VDW )=1528.054 E(ELEC)=-21929.941 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=50.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15047.438 E(kin)=1470.995 temperature=100.569 | | Etotal =-16518.433 grad(E)=15.963 E(BOND)=937.812 E(ANGL)=541.794 | | E(DIHE)=2231.632 E(IMPR)=118.959 E(VDW )=1517.075 E(ELEC)=-21913.324 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=42.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.474 E(kin)=14.489 temperature=0.991 | | Etotal =18.956 grad(E)=0.150 E(BOND)=13.860 E(ANGL)=10.053 | | E(DIHE)=3.211 E(IMPR)=4.295 E(VDW )=28.083 E(ELEC)=40.720 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=3.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14946.383 E(kin)=1488.553 temperature=101.769 | | Etotal =-16434.936 grad(E)=16.224 E(BOND)=945.723 E(ANGL)=556.787 | | E(DIHE)=2230.925 E(IMPR)=124.747 E(VDW )=1475.215 E(ELEC)=-21815.798 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=42.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.091 E(kin)=26.050 temperature=1.781 | | Etotal =108.427 grad(E)=0.395 E(BOND)=19.855 E(ANGL)=24.469 | | E(DIHE)=2.888 E(IMPR)=7.628 E(VDW )=47.961 E(ELEC)=115.770 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15059.935 E(kin)=1473.574 temperature=100.745 | | Etotal =-16533.509 grad(E)=15.880 E(BOND)=920.710 E(ANGL)=543.753 | | E(DIHE)=2233.216 E(IMPR)=117.215 E(VDW )=1509.738 E(ELEC)=-21905.764 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=40.818 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15064.878 E(kin)=1462.256 temperature=99.972 | | Etotal =-16527.134 grad(E)=15.904 E(BOND)=931.759 E(ANGL)=538.339 | | E(DIHE)=2230.767 E(IMPR)=117.311 E(VDW )=1515.452 E(ELEC)=-21909.876 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=44.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.712 E(kin)=14.061 temperature=0.961 | | Etotal =13.783 grad(E)=0.148 E(BOND)=16.562 E(ANGL)=10.448 | | E(DIHE)=2.464 E(IMPR)=4.745 E(VDW )=5.483 E(ELEC)=11.870 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=2.774 | | 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)=-14985.881 E(kin)=1479.788 temperature=101.170 | | Etotal =-16465.669 grad(E)=16.117 E(BOND)=941.068 E(ANGL)=550.637 | | E(DIHE)=2230.872 E(IMPR)=122.269 E(VDW )=1488.628 E(ELEC)=-21847.158 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=43.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.868 E(kin)=25.923 temperature=1.772 | | Etotal =98.944 grad(E)=0.366 E(BOND)=19.940 E(ANGL)=22.609 | | E(DIHE)=2.755 E(IMPR)=7.654 E(VDW )=43.627 E(ELEC)=104.637 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=2.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15048.192 E(kin)=1468.206 temperature=100.378 | | Etotal =-16516.398 grad(E)=15.949 E(BOND)=924.973 E(ANGL)=556.646 | | E(DIHE)=2230.471 E(IMPR)=116.973 E(VDW )=1497.630 E(ELEC)=-21894.866 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=46.934 | | 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)=-15044.173 E(kin)=1461.140 temperature=99.895 | | Etotal =-16505.313 grad(E)=15.967 E(BOND)=942.696 E(ANGL)=546.094 | | E(DIHE)=2234.724 E(IMPR)=118.480 E(VDW )=1503.841 E(ELEC)=-21899.049 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=42.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.343 E(kin)=11.116 temperature=0.760 | | Etotal =10.406 grad(E)=0.109 E(BOND)=12.810 E(ANGL)=11.689 | | E(DIHE)=2.980 E(IMPR)=3.274 E(VDW )=8.630 E(ELEC)=11.948 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=2.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15000.454 E(kin)=1475.126 temperature=100.851 | | Etotal =-16475.580 grad(E)=16.080 E(BOND)=941.475 E(ANGL)=549.502 | | E(DIHE)=2231.835 E(IMPR)=121.322 E(VDW )=1492.431 E(ELEC)=-21860.130 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=42.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.199 E(kin)=24.497 temperature=1.675 | | Etotal =87.546 grad(E)=0.328 E(BOND)=18.431 E(ANGL)=20.528 | | E(DIHE)=3.271 E(IMPR)=7.022 E(VDW )=38.594 E(ELEC)=93.553 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=2.713 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.00785 -0.01206 0.00242 ang. mom. [amu A/ps] : 72998.27973 -12177.96471 -30958.61991 kin. ener. [Kcal/mol] : 0.06237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-15442.295 E(kin)=1074.103 temperature=73.434 | | Etotal =-16516.398 grad(E)=15.949 E(BOND)=924.973 E(ANGL)=556.646 | | E(DIHE)=2230.471 E(IMPR)=116.973 E(VDW )=1497.630 E(ELEC)=-21894.866 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=46.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15801.230 E(kin)=1119.501 temperature=76.538 | | Etotal =-16920.730 grad(E)=13.726 E(BOND)=835.372 E(ANGL)=470.809 | | E(DIHE)=2232.615 E(IMPR)=101.029 E(VDW )=1521.950 E(ELEC)=-22127.162 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=41.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15665.481 E(kin)=1141.220 temperature=78.023 | | Etotal =-16806.700 grad(E)=14.204 E(BOND)=862.075 E(ANGL)=475.125 | | E(DIHE)=2231.152 E(IMPR)=104.039 E(VDW )=1477.111 E(ELEC)=-22003.029 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=42.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.557 E(kin)=26.011 temperature=1.778 | | Etotal =90.983 grad(E)=0.440 E(BOND)=17.292 E(ANGL)=16.203 | | E(DIHE)=2.434 E(IMPR)=4.679 E(VDW )=17.833 E(ELEC)=74.216 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=2.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15871.209 E(kin)=1096.601 temperature=74.972 | | Etotal =-16967.809 grad(E)=13.565 E(BOND)=855.867 E(ANGL)=432.109 | | E(DIHE)=2222.120 E(IMPR)=104.322 E(VDW )=1670.799 E(ELEC)=-22302.016 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=43.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15844.390 E(kin)=1104.834 temperature=75.535 | | Etotal =-16949.225 grad(E)=13.680 E(BOND)=848.216 E(ANGL)=455.184 | | E(DIHE)=2223.842 E(IMPR)=102.544 E(VDW )=1591.423 E(ELEC)=-22215.344 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=40.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.551 E(kin)=11.060 temperature=0.756 | | Etotal =21.339 grad(E)=0.160 E(BOND)=14.414 E(ANGL)=10.584 | | E(DIHE)=2.411 E(IMPR)=4.375 E(VDW )=41.852 E(ELEC)=55.946 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=2.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15754.936 E(kin)=1123.027 temperature=76.779 | | Etotal =-16877.963 grad(E)=13.942 E(BOND)=855.146 E(ANGL)=465.155 | | E(DIHE)=2227.497 E(IMPR)=103.292 E(VDW )=1534.267 E(ELEC)=-22109.186 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=41.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.856 E(kin)=27.027 temperature=1.848 | | Etotal =97.185 grad(E)=0.422 E(BOND)=17.361 E(ANGL)=16.932 | | E(DIHE)=4.385 E(IMPR)=4.591 E(VDW )=65.587 E(ELEC)=124.853 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=2.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15867.135 E(kin)=1100.696 temperature=75.252 | | Etotal =-16967.831 grad(E)=13.524 E(BOND)=827.152 E(ANGL)=453.164 | | E(DIHE)=2222.942 E(IMPR)=108.698 E(VDW )=1625.028 E(ELEC)=-22250.814 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=41.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15873.661 E(kin)=1096.696 temperature=74.979 | | Etotal =-16970.357 grad(E)=13.594 E(BOND)=846.636 E(ANGL)=449.571 | | E(DIHE)=2225.963 E(IMPR)=103.890 E(VDW )=1644.403 E(ELEC)=-22285.993 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=40.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.118 E(kin)=10.023 temperature=0.685 | | Etotal =10.725 grad(E)=0.123 E(BOND)=9.882 E(ANGL)=8.285 | | E(DIHE)=4.006 E(IMPR)=3.720 E(VDW )=20.365 E(ELEC)=27.566 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=2.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15794.511 E(kin)=1114.250 temperature=76.179 | | Etotal =-16908.761 grad(E)=13.826 E(BOND)=852.309 E(ANGL)=459.960 | | E(DIHE)=2226.986 E(IMPR)=103.491 E(VDW )=1570.979 E(ELEC)=-22168.122 | | E(HARM)=0.000 E(CDIH)=4.593 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.067 E(kin)=25.971 temperature=1.776 | | Etotal =90.731 grad(E)=0.389 E(BOND)=15.798 E(ANGL)=16.370 | | E(DIHE)=4.323 E(IMPR)=4.329 E(VDW )=75.509 E(ELEC)=132.636 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=2.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15853.591 E(kin)=1090.553 temperature=74.559 | | Etotal =-16944.145 grad(E)=13.767 E(BOND)=837.775 E(ANGL)=474.412 | | E(DIHE)=2225.349 E(IMPR)=104.232 E(VDW )=1596.759 E(ELEC)=-22225.872 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=40.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15864.598 E(kin)=1095.299 temperature=74.883 | | Etotal =-16959.897 grad(E)=13.621 E(BOND)=841.347 E(ANGL)=454.617 | | E(DIHE)=2224.308 E(IMPR)=106.179 E(VDW )=1595.923 E(ELEC)=-22226.460 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=39.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.603 E(kin)=7.533 temperature=0.515 | | Etotal =9.732 grad(E)=0.101 E(BOND)=11.185 E(ANGL)=9.021 | | E(DIHE)=1.741 E(IMPR)=3.452 E(VDW )=8.754 E(ELEC)=20.908 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=0.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15812.033 E(kin)=1109.512 temperature=75.855 | | Etotal =-16921.545 grad(E)=13.775 E(BOND)=849.568 E(ANGL)=458.624 | | E(DIHE)=2226.316 E(IMPR)=104.163 E(VDW )=1577.215 E(ELEC)=-22182.706 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=40.642 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.726 E(kin)=24.237 temperature=1.657 | | Etotal =81.780 grad(E)=0.352 E(BOND)=15.524 E(ANGL)=15.056 | | E(DIHE)=4.015 E(IMPR)=4.289 E(VDW )=66.423 E(ELEC)=118.075 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=2.158 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : 0.00405 0.00273 0.00100 ang. mom. [amu A/ps] : 26549.83603 -12571.06272 30505.92722 kin. ener. [Kcal/mol] : 0.00729 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-16203.072 E(kin)=741.073 temperature=50.666 | | Etotal =-16944.145 grad(E)=13.767 E(BOND)=837.775 E(ANGL)=474.412 | | E(DIHE)=2225.349 E(IMPR)=104.232 E(VDW )=1596.759 E(ELEC)=-22225.872 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=40.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16617.267 E(kin)=752.928 temperature=51.476 | | Etotal =-17370.195 grad(E)=11.154 E(BOND)=756.617 E(ANGL)=379.384 | | E(DIHE)=2217.104 E(IMPR)=86.605 E(VDW )=1619.163 E(ELEC)=-22474.438 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=41.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16461.045 E(kin)=781.793 temperature=53.450 | | Etotal =-17242.838 grad(E)=11.782 E(BOND)=773.519 E(ANGL)=399.174 | | E(DIHE)=2218.826 E(IMPR)=89.380 E(VDW )=1583.546 E(ELEC)=-22352.599 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=41.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.369 E(kin)=25.922 temperature=1.772 | | Etotal =103.792 grad(E)=0.554 E(BOND)=16.491 E(ANGL)=17.877 | | E(DIHE)=2.218 E(IMPR)=3.984 E(VDW )=16.714 E(ELEC)=78.228 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=1.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16661.712 E(kin)=731.871 temperature=50.037 | | Etotal =-17393.583 grad(E)=10.871 E(BOND)=760.899 E(ANGL)=361.496 | | E(DIHE)=2217.347 E(IMPR)=86.037 E(VDW )=1667.439 E(ELEC)=-22531.623 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=41.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16640.765 E(kin)=736.022 temperature=50.320 | | Etotal =-17376.787 grad(E)=11.137 E(BOND)=759.642 E(ANGL)=371.320 | | E(DIHE)=2220.216 E(IMPR)=86.386 E(VDW )=1656.712 E(ELEC)=-22514.596 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=39.723 | | 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)=12.906 E(kin)=9.041 temperature=0.618 | | Etotal =15.470 grad(E)=0.176 E(BOND)=7.425 E(ANGL)=8.054 | | E(DIHE)=3.219 E(IMPR)=3.342 E(VDW )=12.748 E(ELEC)=17.667 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=2.435 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16550.905 E(kin)=758.907 temperature=51.885 | | Etotal =-17309.812 grad(E)=11.460 E(BOND)=766.581 E(ANGL)=385.247 | | E(DIHE)=2219.521 E(IMPR)=87.883 E(VDW )=1620.129 E(ELEC)=-22433.598 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=40.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.063 E(kin)=30.010 temperature=2.052 | | Etotal =99.958 grad(E)=0.522 E(BOND)=14.550 E(ANGL)=19.652 | | E(DIHE)=2.850 E(IMPR)=3.970 E(VDW )=39.487 E(ELEC)=98.877 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=2.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16662.765 E(kin)=738.138 temperature=50.465 | | Etotal =-17400.903 grad(E)=10.918 E(BOND)=745.199 E(ANGL)=371.109 | | E(DIHE)=2222.213 E(IMPR)=83.561 E(VDW )=1627.834 E(ELEC)=-22488.202 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=35.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16660.884 E(kin)=731.711 temperature=50.026 | | Etotal =-17392.595 grad(E)=11.064 E(BOND)=753.104 E(ANGL)=372.302 | | E(DIHE)=2218.241 E(IMPR)=85.046 E(VDW )=1644.894 E(ELEC)=-22508.539 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=39.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.990 E(kin)=6.090 temperature=0.416 | | Etotal =6.257 grad(E)=0.124 E(BOND)=6.641 E(ANGL)=5.715 | | E(DIHE)=2.306 E(IMPR)=4.050 E(VDW )=18.635 E(ELEC)=18.009 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=2.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16587.565 E(kin)=749.842 temperature=51.265 | | Etotal =-17337.407 grad(E)=11.328 E(BOND)=762.088 E(ANGL)=380.932 | | E(DIHE)=2219.095 E(IMPR)=86.938 E(VDW )=1628.384 E(ELEC)=-22458.578 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=40.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.256 E(kin)=27.877 temperature=1.906 | | Etotal =90.538 grad(E)=0.471 E(BOND)=14.007 E(ANGL)=17.481 | | E(DIHE)=2.748 E(IMPR)=4.215 E(VDW )=35.938 E(ELEC)=88.735 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=2.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16631.342 E(kin)=717.526 temperature=49.056 | | Etotal =-17348.868 grad(E)=11.328 E(BOND)=752.800 E(ANGL)=386.368 | | E(DIHE)=2219.685 E(IMPR)=84.939 E(VDW )=1648.291 E(ELEC)=-22484.852 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=40.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16647.546 E(kin)=727.177 temperature=49.716 | | Etotal =-17374.723 grad(E)=11.119 E(BOND)=755.289 E(ANGL)=370.071 | | E(DIHE)=2221.526 E(IMPR)=84.416 E(VDW )=1624.904 E(ELEC)=-22472.167 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=37.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.178 E(kin)=3.880 temperature=0.265 | | Etotal =10.103 grad(E)=0.070 E(BOND)=6.725 E(ANGL)=6.414 | | E(DIHE)=1.603 E(IMPR)=2.347 E(VDW )=9.348 E(ELEC)=12.976 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=2.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16602.560 E(kin)=744.176 temperature=50.878 | | Etotal =-17346.736 grad(E)=11.276 E(BOND)=760.388 E(ANGL)=378.216 | | E(DIHE)=2219.702 E(IMPR)=86.307 E(VDW )=1627.514 E(ELEC)=-22461.975 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=39.609 | | 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 200 steps ----------------------- | E(kin)+E(total)=103.240 E(kin)=26.133 temperature=1.787 | | Etotal =80.215 grad(E)=0.419 E(BOND)=12.927 E(ANGL)=16.174 | | E(DIHE)=2.723 E(IMPR)=3.986 E(VDW )=31.508 E(ELEC)=77.344 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=2.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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 4907 SELRPN: 779 atoms have been selected out of 4907 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 4907 SELRPN: 779 atoms have been selected out of 4907 SELRPN: 779 atoms have been selected out of 4907 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 SELRPN: 4907 atoms have been selected out of 4907 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 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 SELRPN: 11 atoms have been selected out of 4907 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 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 SELRPN: 9 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 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 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 SELRPN: 6 atoms have been selected out of 4907 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 96 atoms have been selected out of 4907 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 SELRPN: 101 atoms have been selected out of 4907 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4907 atoms have been selected out of 4907 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= 14721 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/ps] : -0.01350 -0.00924 0.00654 ang. mom. [amu A/ps] : -6369.99424 10186.93605 -11434.01606 kin. ener. [Kcal/mol] : 0.09098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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)=-16983.073 E(kin)=365.795 temperature=25.009 | | Etotal =-17348.868 grad(E)=11.328 E(BOND)=752.800 E(ANGL)=386.368 | | E(DIHE)=2219.685 E(IMPR)=84.939 E(VDW )=1648.291 E(ELEC)=-22484.852 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=40.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17388.707 E(kin)=379.030 temperature=25.914 | | Etotal =-17767.737 grad(E)=7.911 E(BOND)=664.065 E(ANGL)=296.218 | | E(DIHE)=2215.933 E(IMPR)=71.970 E(VDW )=1672.076 E(ELEC)=-22726.706 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=36.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17240.687 E(kin)=415.150 temperature=28.383 | | Etotal =-17655.837 grad(E)=8.509 E(BOND)=680.010 E(ANGL)=308.196 | | E(DIHE)=2217.587 E(IMPR)=72.540 E(VDW )=1632.684 E(ELEC)=-22607.512 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=37.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.624 E(kin)=27.399 temperature=1.873 | | Etotal =100.411 grad(E)=0.722 E(BOND)=15.099 E(ANGL)=19.478 | | E(DIHE)=1.946 E(IMPR)=3.207 E(VDW )=16.603 E(ELEC)=74.280 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=2.000 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17436.658 E(kin)=365.279 temperature=24.973 | | Etotal =-17801.937 grad(E)=7.464 E(BOND)=675.100 E(ANGL)=285.126 | | E(DIHE)=2212.707 E(IMPR)=71.045 E(VDW )=1746.466 E(ELEC)=-22834.456 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=38.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17417.709 E(kin)=371.056 temperature=25.368 | | Etotal =-17788.766 grad(E)=7.651 E(BOND)=664.543 E(ANGL)=290.307 | | E(DIHE)=2214.644 E(IMPR)=70.296 E(VDW )=1713.451 E(ELEC)=-22782.364 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=37.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.040 E(kin)=7.814 temperature=0.534 | | Etotal =13.615 grad(E)=0.259 E(BOND)=7.618 E(ANGL)=5.302 | | E(DIHE)=1.434 E(IMPR)=2.325 E(VDW )=17.055 E(ELEC)=27.508 | | E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=1.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17329.198 E(kin)=393.103 temperature=26.876 | | Etotal =-17722.302 grad(E)=8.080 E(BOND)=672.276 E(ANGL)=299.251 | | E(DIHE)=2216.116 E(IMPR)=71.418 E(VDW )=1673.067 E(ELEC)=-22694.938 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=37.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.248 E(kin)=29.865 temperature=2.042 | | Etotal =97.731 grad(E)=0.692 E(BOND)=14.242 E(ANGL)=16.845 | | E(DIHE)=2.256 E(IMPR)=3.017 E(VDW )=43.751 E(ELEC)=103.829 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=1.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17435.020 E(kin)=370.141 temperature=25.306 | | Etotal =-17805.161 grad(E)=7.436 E(BOND)=664.663 E(ANGL)=289.141 | | E(DIHE)=2212.292 E(IMPR)=69.038 E(VDW )=1691.455 E(ELEC)=-22775.614 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=41.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17436.537 E(kin)=365.608 temperature=24.996 | | Etotal =-17802.146 grad(E)=7.562 E(BOND)=664.905 E(ANGL)=288.709 | | E(DIHE)=2214.002 E(IMPR)=69.991 E(VDW )=1724.089 E(ELEC)=-22805.035 | | E(HARM)=0.000 E(CDIH)=2.755 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.139 E(kin)=5.425 temperature=0.371 | | Etotal =5.457 grad(E)=0.166 E(BOND)=6.597 E(ANGL)=4.300 | | E(DIHE)=0.724 E(IMPR)=1.639 E(VDW )=16.304 E(ELEC)=18.078 | | E(HARM)=0.000 E(CDIH)=0.394 E(NCS )=0.000 E(NOE )=1.420 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17364.978 E(kin)=383.938 temperature=26.249 | | Etotal =-17748.916 grad(E)=7.907 E(BOND)=669.819 E(ANGL)=295.737 | | E(DIHE)=2215.411 E(IMPR)=70.942 E(VDW )=1690.075 E(ELEC)=-22731.637 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=37.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.369 E(kin)=27.793 temperature=1.900 | | Etotal =88.285 grad(E)=0.623 E(BOND)=12.720 E(ANGL)=14.833 | | E(DIHE)=2.135 E(IMPR)=2.724 E(VDW )=44.082 E(ELEC)=99.948 | | E(HARM)=0.000 E(CDIH)=0.460 E(NCS )=0.000 E(NOE )=1.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17406.894 E(kin)=354.226 temperature=24.218 | | Etotal =-17761.121 grad(E)=7.956 E(BOND)=666.501 E(ANGL)=310.043 | | E(DIHE)=2215.846 E(IMPR)=70.151 E(VDW )=1646.557 E(ELEC)=-22708.257 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=35.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17425.859 E(kin)=362.033 temperature=24.751 | | Etotal =-17787.892 grad(E)=7.619 E(BOND)=661.084 E(ANGL)=293.320 | | E(DIHE)=2214.126 E(IMPR)=69.378 E(VDW )=1662.968 E(ELEC)=-22730.563 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=39.032 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.177 E(kin)=3.896 temperature=0.266 | | Etotal =10.774 grad(E)=0.101 E(BOND)=6.676 E(ANGL)=4.789 | | E(DIHE)=1.003 E(IMPR)=2.027 E(VDW )=9.605 E(ELEC)=18.247 | | E(HARM)=0.000 E(CDIH)=0.348 E(NCS )=0.000 E(NOE )=1.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17380.198 E(kin)=378.462 temperature=25.875 | | Etotal =-17758.660 grad(E)=7.835 E(BOND)=667.635 E(ANGL)=295.133 | | E(DIHE)=2215.090 E(IMPR)=70.551 E(VDW )=1683.298 E(ELEC)=-22731.369 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=38.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.740 E(kin)=25.944 temperature=1.774 | | Etotal =78.482 grad(E)=0.556 E(BOND)=12.116 E(ANGL)=13.109 | | E(DIHE)=1.995 E(IMPR)=2.655 E(VDW )=40.227 E(ELEC)=87.038 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=1.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.84499 -20.52014 -14.30226 velocity [A/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= 14721 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17761.121 grad(E)=7.956 E(BOND)=666.501 E(ANGL)=310.043 | | E(DIHE)=2215.846 E(IMPR)=70.151 E(VDW )=1646.557 E(ELEC)=-22708.257 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=35.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17768.934 grad(E)=7.672 E(BOND)=662.744 E(ANGL)=306.521 | | E(DIHE)=2215.788 E(IMPR)=69.680 E(VDW )=1646.418 E(ELEC)=-22708.121 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=35.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17826.435 grad(E)=5.336 E(BOND)=634.141 E(ANGL)=280.991 | | E(DIHE)=2215.316 E(IMPR)=66.693 E(VDW )=1645.260 E(ELEC)=-22706.900 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=35.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17872.190 grad(E)=4.318 E(BOND)=605.139 E(ANGL)=263.205 | | E(DIHE)=2214.649 E(IMPR)=67.449 E(VDW )=1643.442 E(ELEC)=-22704.477 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=35.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17890.627 grad(E)=6.641 E(BOND)=586.371 E(ANGL)=255.104 | | E(DIHE)=2214.649 E(IMPR)=77.690 E(VDW )=1642.511 E(ELEC)=-22705.198 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=35.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17894.962 grad(E)=4.437 E(BOND)=590.290 E(ANGL)=257.080 | | E(DIHE)=2214.634 E(IMPR)=66.984 E(VDW )=1642.754 E(ELEC)=-22704.979 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=35.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17923.568 grad(E)=2.308 E(BOND)=580.128 E(ANGL)=248.349 | | E(DIHE)=2214.371 E(IMPR)=60.950 E(VDW )=1641.750 E(ELEC)=-22707.325 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=35.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17925.576 grad(E)=2.700 E(BOND)=580.208 E(ANGL)=246.836 | | E(DIHE)=2214.308 E(IMPR)=61.491 E(VDW )=1641.483 E(ELEC)=-22708.133 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=35.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17935.580 grad(E)=3.075 E(BOND)=578.091 E(ANGL)=243.431 | | E(DIHE)=2213.325 E(IMPR)=62.366 E(VDW )=1640.189 E(ELEC)=-22711.385 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=35.976 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17935.720 grad(E)=2.737 E(BOND)=578.140 E(ANGL)=243.670 | | E(DIHE)=2213.422 E(IMPR)=61.390 E(VDW )=1640.318 E(ELEC)=-22711.043 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=35.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17948.420 grad(E)=2.209 E(BOND)=575.838 E(ANGL)=240.609 | | E(DIHE)=2213.008 E(IMPR)=59.751 E(VDW )=1638.619 E(ELEC)=-22714.932 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=36.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17949.280 grad(E)=2.803 E(BOND)=576.057 E(ANGL)=240.147 | | E(DIHE)=2212.890 E(IMPR)=60.950 E(VDW )=1638.091 E(ELEC)=-22716.239 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=36.213 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17962.683 grad(E)=2.703 E(BOND)=574.562 E(ANGL)=236.354 | | E(DIHE)=2213.361 E(IMPR)=59.977 E(VDW )=1636.022 E(ELEC)=-22721.931 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=36.546 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17962.685 grad(E)=2.672 E(BOND)=574.543 E(ANGL)=236.375 | | E(DIHE)=2213.354 E(IMPR)=59.897 E(VDW )=1636.043 E(ELEC)=-22721.867 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=36.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17973.174 grad(E)=2.740 E(BOND)=573.665 E(ANGL)=234.030 | | E(DIHE)=2213.418 E(IMPR)=60.503 E(VDW )=1634.377 E(ELEC)=-22728.235 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=36.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17973.380 grad(E)=2.384 E(BOND)=573.433 E(ANGL)=234.100 | | E(DIHE)=2213.402 E(IMPR)=59.556 E(VDW )=1634.551 E(ELEC)=-22727.463 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=36.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17985.776 grad(E)=1.726 E(BOND)=573.402 E(ANGL)=231.778 | | E(DIHE)=2213.160 E(IMPR)=57.644 E(VDW )=1632.963 E(ELEC)=-22733.931 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=37.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17989.032 grad(E)=2.467 E(BOND)=575.794 E(ANGL)=231.175 | | E(DIHE)=2213.024 E(IMPR)=59.027 E(VDW )=1631.884 E(ELEC)=-22739.329 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=37.238 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18006.253 grad(E)=2.263 E(BOND)=578.584 E(ANGL)=228.793 | | E(DIHE)=2212.653 E(IMPR)=58.704 E(VDW )=1629.637 E(ELEC)=-22754.527 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=37.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-18006.427 grad(E)=2.500 E(BOND)=579.494 E(ANGL)=229.003 | | E(DIHE)=2212.634 E(IMPR)=59.203 E(VDW )=1629.467 E(ELEC)=-22756.214 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=37.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18009.684 grad(E)=5.096 E(BOND)=582.578 E(ANGL)=229.012 | | E(DIHE)=2212.652 E(IMPR)=68.542 E(VDW )=1628.853 E(ELEC)=-22771.424 | | E(HARM)=0.000 E(CDIH)=2.154 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-18016.019 grad(E)=2.581 E(BOND)=579.508 E(ANGL)=228.228 | | E(DIHE)=2212.615 E(IMPR)=59.333 E(VDW )=1628.906 E(ELEC)=-22764.618 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=37.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18025.027 grad(E)=1.827 E(BOND)=580.394 E(ANGL)=227.645 | | E(DIHE)=2212.487 E(IMPR)=57.522 E(VDW )=1628.773 E(ELEC)=-22771.850 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=37.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18025.061 grad(E)=1.716 E(BOND)=580.161 E(ANGL)=227.587 | | E(DIHE)=2212.491 E(IMPR)=57.376 E(VDW )=1628.764 E(ELEC)=-22771.436 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=37.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18030.082 grad(E)=1.473 E(BOND)=579.792 E(ANGL)=226.271 | | E(DIHE)=2212.518 E(IMPR)=56.749 E(VDW )=1628.579 E(ELEC)=-22774.012 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=37.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-18030.435 grad(E)=1.890 E(BOND)=579.956 E(ANGL)=225.995 | | E(DIHE)=2212.535 E(IMPR)=57.395 E(VDW )=1628.543 E(ELEC)=-22774.899 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=37.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18036.454 grad(E)=1.813 E(BOND)=579.556 E(ANGL)=224.859 | | E(DIHE)=2212.762 E(IMPR)=56.582 E(VDW )=1628.489 E(ELEC)=-22778.769 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=37.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18036.541 grad(E)=2.043 E(BOND)=579.655 E(ANGL)=224.813 | | E(DIHE)=2212.796 E(IMPR)=56.909 E(VDW )=1628.500 E(ELEC)=-22779.294 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=37.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18043.766 grad(E)=1.684 E(BOND)=578.137 E(ANGL)=224.833 | | E(DIHE)=2212.739 E(IMPR)=55.878 E(VDW )=1628.739 E(ELEC)=-22783.989 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=37.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18044.019 grad(E)=2.011 E(BOND)=578.090 E(ANGL)=225.058 | | E(DIHE)=2212.734 E(IMPR)=56.439 E(VDW )=1628.838 E(ELEC)=-22785.042 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=37.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18049.091 grad(E)=2.387 E(BOND)=576.085 E(ANGL)=226.350 | | E(DIHE)=2212.503 E(IMPR)=57.552 E(VDW )=1629.545 E(ELEC)=-22790.706 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=37.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-18049.592 grad(E)=1.777 E(BOND)=576.179 E(ANGL)=225.841 | | E(DIHE)=2212.551 E(IMPR)=56.274 E(VDW )=1629.338 E(ELEC)=-22789.403 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=37.486 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18054.711 grad(E)=1.136 E(BOND)=574.989 E(ANGL)=225.761 | | E(DIHE)=2212.571 E(IMPR)=55.180 E(VDW )=1629.908 E(ELEC)=-22792.711 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=37.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-18054.876 grad(E)=1.326 E(BOND)=575.004 E(ANGL)=225.886 | | E(DIHE)=2212.582 E(IMPR)=55.425 E(VDW )=1630.055 E(ELEC)=-22793.417 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=37.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18059.146 grad(E)=0.981 E(BOND)=574.323 E(ANGL)=224.785 | | E(DIHE)=2212.546 E(IMPR)=54.919 E(VDW )=1630.398 E(ELEC)=-22795.752 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=37.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-18060.227 grad(E)=1.417 E(BOND)=574.584 E(ANGL)=224.491 | | E(DIHE)=2212.543 E(IMPR)=55.321 E(VDW )=1630.746 E(ELEC)=-22797.647 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=37.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-18066.270 grad(E)=1.507 E(BOND)=574.184 E(ANGL)=224.894 | | E(DIHE)=2212.000 E(IMPR)=55.536 E(VDW )=1632.041 E(ELEC)=-22804.247 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=37.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18066.374 grad(E)=1.720 E(BOND)=574.355 E(ANGL)=225.122 | | E(DIHE)=2211.925 E(IMPR)=55.918 E(VDW )=1632.264 E(ELEC)=-22805.231 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=37.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-18070.110 grad(E)=2.199 E(BOND)=576.195 E(ANGL)=226.666 | | E(DIHE)=2212.105 E(IMPR)=56.842 E(VDW )=1634.133 E(ELEC)=-22815.094 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=36.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18070.789 grad(E)=1.504 E(BOND)=575.363 E(ANGL)=226.010 | | E(DIHE)=2212.045 E(IMPR)=55.465 E(VDW )=1633.560 E(ELEC)=-22812.325 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=36.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18075.333 grad(E)=1.066 E(BOND)=576.272 E(ANGL)=225.598 | | E(DIHE)=2212.123 E(IMPR)=55.301 E(VDW )=1634.701 E(ELEC)=-22818.505 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=36.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-18075.944 grad(E)=1.420 E(BOND)=577.342 E(ANGL)=225.731 | | E(DIHE)=2212.182 E(IMPR)=55.939 E(VDW )=1635.360 E(ELEC)=-22821.739 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=36.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18079.086 grad(E)=2.180 E(BOND)=578.407 E(ANGL)=224.936 | | E(DIHE)=2211.821 E(IMPR)=57.279 E(VDW )=1637.369 E(ELEC)=-22828.215 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=36.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-18079.436 grad(E)=1.621 E(BOND)=577.921 E(ANGL)=224.991 | | E(DIHE)=2211.896 E(IMPR)=56.266 E(VDW )=1636.860 E(ELEC)=-22826.665 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=36.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18082.721 grad(E)=1.440 E(BOND)=578.196 E(ANGL)=224.211 | | E(DIHE)=2211.466 E(IMPR)=56.082 E(VDW )=1638.579 E(ELEC)=-22830.502 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=36.870 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18082.732 grad(E)=1.357 E(BOND)=578.139 E(ANGL)=224.228 | | E(DIHE)=2211.489 E(IMPR)=55.975 E(VDW )=1638.479 E(ELEC)=-22830.290 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=36.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18085.975 grad(E)=0.881 E(BOND)=578.011 E(ANGL)=223.633 | | E(DIHE)=2211.210 E(IMPR)=55.094 E(VDW )=1639.695 E(ELEC)=-22832.794 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=36.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-18086.600 grad(E)=1.156 E(BOND)=578.393 E(ANGL)=223.513 | | E(DIHE)=2211.045 E(IMPR)=55.207 E(VDW )=1640.558 E(ELEC)=-22834.465 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=36.824 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-18089.788 grad(E)=1.175 E(BOND)=578.839 E(ANGL)=223.366 | | E(DIHE)=2210.996 E(IMPR)=54.810 E(VDW )=1641.974 E(ELEC)=-22838.980 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=36.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18089.849 grad(E)=1.349 E(BOND)=579.036 E(ANGL)=223.428 | | E(DIHE)=2210.992 E(IMPR)=54.957 E(VDW )=1642.211 E(ELEC)=-22839.696 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=36.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18092.466 grad(E)=1.531 E(BOND)=579.336 E(ANGL)=223.888 | | E(DIHE)=2210.895 E(IMPR)=55.112 E(VDW )=1643.984 E(ELEC)=-22844.878 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=36.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-18092.569 grad(E)=1.262 E(BOND)=579.190 E(ANGL)=223.744 | | E(DIHE)=2210.907 E(IMPR)=54.745 E(VDW )=1643.683 E(ELEC)=-22844.036 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=36.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18095.724 grad(E)=0.954 E(BOND)=577.972 E(ANGL)=223.505 | | E(DIHE)=2210.916 E(IMPR)=54.280 E(VDW )=1645.121 E(ELEC)=-22846.566 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=36.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18096.103 grad(E)=1.277 E(BOND)=577.743 E(ANGL)=223.628 | | E(DIHE)=2210.932 E(IMPR)=54.532 E(VDW )=1645.856 E(ELEC)=-22847.789 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=36.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18097.263 grad(E)=2.064 E(BOND)=576.627 E(ANGL)=223.251 | | E(DIHE)=2210.929 E(IMPR)=55.498 E(VDW )=1648.160 E(ELEC)=-22850.679 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=36.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-18098.216 grad(E)=1.122 E(BOND)=576.847 E(ANGL)=223.247 | | E(DIHE)=2210.923 E(IMPR)=54.118 E(VDW )=1647.207 E(ELEC)=-22849.522 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=36.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18100.473 grad(E)=0.708 E(BOND)=576.381 E(ANGL)=222.644 | | E(DIHE)=2210.809 E(IMPR)=53.663 E(VDW )=1648.274 E(ELEC)=-22851.287 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=36.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18100.858 grad(E)=0.912 E(BOND)=576.429 E(ANGL)=222.519 | | E(DIHE)=2210.750 E(IMPR)=53.742 E(VDW )=1648.960 E(ELEC)=-22852.374 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=36.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18103.136 grad(E)=0.767 E(BOND)=576.977 E(ANGL)=222.115 | | E(DIHE)=2211.067 E(IMPR)=53.431 E(VDW )=1650.211 E(ELEC)=-22856.080 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=36.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-18103.373 grad(E)=1.030 E(BOND)=577.477 E(ANGL)=222.100 | | E(DIHE)=2211.215 E(IMPR)=53.605 E(VDW )=1650.785 E(ELEC)=-22857.719 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=36.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-18105.067 grad(E)=1.647 E(BOND)=578.532 E(ANGL)=222.136 | | E(DIHE)=2211.105 E(IMPR)=54.112 E(VDW )=1652.857 E(ELEC)=-22863.027 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=36.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-18105.270 grad(E)=1.215 E(BOND)=578.165 E(ANGL)=222.047 | | E(DIHE)=2211.129 E(IMPR)=53.577 E(VDW )=1652.334 E(ELEC)=-22861.722 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=36.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18107.442 grad(E)=0.907 E(BOND)=578.549 E(ANGL)=221.944 | | E(DIHE)=2210.709 E(IMPR)=53.328 E(VDW )=1654.078 E(ELEC)=-22865.370 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=37.007 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18107.489 grad(E)=1.042 E(BOND)=578.686 E(ANGL)=221.976 | | E(DIHE)=2210.640 E(IMPR)=53.473 E(VDW )=1654.384 E(ELEC)=-22865.991 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=37.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18109.361 grad(E)=0.912 E(BOND)=578.749 E(ANGL)=221.251 | | E(DIHE)=2210.443 E(IMPR)=53.545 E(VDW )=1656.038 E(ELEC)=-22868.962 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=37.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-18109.404 grad(E)=1.057 E(BOND)=578.832 E(ANGL)=221.166 | | E(DIHE)=2210.410 E(IMPR)=53.718 E(VDW )=1656.337 E(ELEC)=-22869.486 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=37.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18110.844 grad(E)=1.209 E(BOND)=579.223 E(ANGL)=220.409 | | E(DIHE)=2210.501 E(IMPR)=54.187 E(VDW )=1658.440 E(ELEC)=-22873.478 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=37.429 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18110.939 grad(E)=0.945 E(BOND)=579.072 E(ANGL)=220.514 | | E(DIHE)=2210.481 E(IMPR)=53.844 E(VDW )=1658.014 E(ELEC)=-22872.686 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=37.388 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18112.636 grad(E)=0.726 E(BOND)=579.174 E(ANGL)=220.272 | | E(DIHE)=2210.543 E(IMPR)=53.701 E(VDW )=1659.547 E(ELEC)=-22875.771 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=37.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-18112.940 grad(E)=1.022 E(BOND)=579.471 E(ANGL)=220.272 | | E(DIHE)=2210.590 E(IMPR)=53.956 E(VDW )=1660.549 E(ELEC)=-22877.737 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=37.580 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-18114.183 grad(E)=1.420 E(BOND)=579.946 E(ANGL)=220.129 | | E(DIHE)=2210.642 E(IMPR)=54.630 E(VDW )=1663.224 E(ELEC)=-22882.803 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=37.718 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-18114.391 grad(E)=0.989 E(BOND)=579.729 E(ANGL)=220.105 | | E(DIHE)=2210.625 E(IMPR)=54.062 E(VDW )=1662.476 E(ELEC)=-22881.412 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=37.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18116.242 grad(E)=0.636 E(BOND)=579.662 E(ANGL)=219.594 | | E(DIHE)=2210.541 E(IMPR)=53.908 E(VDW )=1664.243 E(ELEC)=-22884.287 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=37.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18116.543 grad(E)=0.822 E(BOND)=579.906 E(ANGL)=219.483 | | E(DIHE)=2210.499 E(IMPR)=54.090 E(VDW )=1665.328 E(ELEC)=-22886.002 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=37.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18118.487 grad(E)=0.659 E(BOND)=579.068 E(ANGL)=218.825 | | E(DIHE)=2210.550 E(IMPR)=53.886 E(VDW )=1667.453 E(ELEC)=-22888.451 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=37.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-18118.680 grad(E)=0.874 E(BOND)=578.938 E(ANGL)=218.695 | | E(DIHE)=2210.578 E(IMPR)=54.014 E(VDW )=1668.388 E(ELEC)=-22889.500 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=37.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-18119.667 grad(E)=1.486 E(BOND)=578.905 E(ANGL)=218.642 | | E(DIHE)=2210.540 E(IMPR)=54.646 E(VDW )=1671.576 E(ELEC)=-22894.070 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=37.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-18120.070 grad(E)=0.918 E(BOND)=578.756 E(ANGL)=218.566 | | E(DIHE)=2210.549 E(IMPR)=53.962 E(VDW )=1670.443 E(ELEC)=-22892.474 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=37.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-18121.248 grad(E)=0.970 E(BOND)=579.087 E(ANGL)=218.885 | | E(DIHE)=2210.403 E(IMPR)=54.124 E(VDW )=1672.491 E(ELEC)=-22896.217 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=37.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-18121.276 grad(E)=0.834 E(BOND)=579.005 E(ANGL)=218.816 | | E(DIHE)=2210.421 E(IMPR)=53.992 E(VDW )=1672.218 E(ELEC)=-22895.725 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=37.697 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18122.541 grad(E)=0.615 E(BOND)=579.265 E(ANGL)=219.148 | | E(DIHE)=2210.347 E(IMPR)=53.683 E(VDW )=1673.690 E(ELEC)=-22898.557 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=37.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-18122.649 grad(E)=0.789 E(BOND)=579.462 E(ANGL)=219.343 | | E(DIHE)=2210.322 E(IMPR)=53.766 E(VDW )=1674.271 E(ELEC)=-22899.654 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=37.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-18123.931 grad(E)=0.867 E(BOND)=579.450 E(ANGL)=219.359 | | E(DIHE)=2210.401 E(IMPR)=53.529 E(VDW )=1676.133 E(ELEC)=-22902.505 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=37.352 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18123.933 grad(E)=0.907 E(BOND)=579.463 E(ANGL)=219.369 | | E(DIHE)=2210.406 E(IMPR)=53.549 E(VDW )=1676.222 E(ELEC)=-22902.639 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=37.345 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18125.150 grad(E)=0.861 E(BOND)=579.578 E(ANGL)=219.208 | | E(DIHE)=2210.368 E(IMPR)=53.425 E(VDW )=1678.242 E(ELEC)=-22905.538 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=37.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18125.154 grad(E)=0.817 E(BOND)=579.560 E(ANGL)=219.207 | | E(DIHE)=2210.369 E(IMPR)=53.392 E(VDW )=1678.141 E(ELEC)=-22905.395 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=37.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18126.354 grad(E)=0.774 E(BOND)=579.840 E(ANGL)=218.997 | | E(DIHE)=2210.386 E(IMPR)=53.380 E(VDW )=1679.700 E(ELEC)=-22908.122 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=37.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-18126.409 grad(E)=0.954 E(BOND)=579.977 E(ANGL)=218.986 | | E(DIHE)=2210.392 E(IMPR)=53.519 E(VDW )=1680.117 E(ELEC)=-22908.839 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=37.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18127.510 grad(E)=0.800 E(BOND)=580.973 E(ANGL)=219.013 | | E(DIHE)=2210.514 E(IMPR)=53.264 E(VDW )=1682.127 E(ELEC)=-22912.744 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=37.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18127.527 grad(E)=0.707 E(BOND)=580.834 E(ANGL)=218.990 | | E(DIHE)=2210.500 E(IMPR)=53.210 E(VDW )=1681.904 E(ELEC)=-22912.317 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=37.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18128.511 grad(E)=0.502 E(BOND)=581.098 E(ANGL)=218.915 | | E(DIHE)=2210.486 E(IMPR)=53.138 E(VDW )=1682.900 E(ELEC)=-22914.350 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=36.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-18129.016 grad(E)=0.687 E(BOND)=581.818 E(ANGL)=219.030 | | E(DIHE)=2210.476 E(IMPR)=53.275 E(VDW )=1684.316 E(ELEC)=-22917.183 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=36.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-18129.961 grad(E)=1.148 E(BOND)=581.788 E(ANGL)=218.421 | | E(DIHE)=2210.551 E(IMPR)=53.844 E(VDW )=1686.749 E(ELEC)=-22920.395 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=36.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-18130.069 grad(E)=0.855 E(BOND)=581.721 E(ANGL)=218.520 | | E(DIHE)=2210.529 E(IMPR)=53.508 E(VDW )=1686.151 E(ELEC)=-22919.617 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=36.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-18131.121 grad(E)=0.751 E(BOND)=581.436 E(ANGL)=218.056 | | E(DIHE)=2210.557 E(IMPR)=53.648 E(VDW )=1687.973 E(ELEC)=-22921.793 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=36.697 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-18131.121 grad(E)=0.750 E(BOND)=581.436 E(ANGL)=218.057 | | E(DIHE)=2210.557 E(IMPR)=53.647 E(VDW )=1687.970 E(ELEC)=-22921.790 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=36.697 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18132.186 grad(E)=0.580 E(BOND)=581.187 E(ANGL)=217.967 | | E(DIHE)=2210.519 E(IMPR)=53.701 E(VDW )=1689.349 E(ELEC)=-22923.858 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=36.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-18132.312 grad(E)=0.776 E(BOND)=581.167 E(ANGL)=217.984 | | E(DIHE)=2210.506 E(IMPR)=53.933 E(VDW )=1690.024 E(ELEC)=-22924.851 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=36.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-18133.233 grad(E)=0.920 E(BOND)=581.390 E(ANGL)=218.259 | | E(DIHE)=2210.678 E(IMPR)=53.925 E(VDW )=1692.143 E(ELEC)=-22928.550 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=36.540 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-18133.283 grad(E)=0.738 E(BOND)=581.303 E(ANGL)=218.177 | | E(DIHE)=2210.645 E(IMPR)=53.794 E(VDW )=1691.747 E(ELEC)=-22927.869 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=36.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-18134.303 grad(E)=0.573 E(BOND)=581.417 E(ANGL)=218.432 | | E(DIHE)=2210.636 E(IMPR)=53.574 E(VDW )=1693.277 E(ELEC)=-22930.572 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=36.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-18134.331 grad(E)=0.668 E(BOND)=581.482 E(ANGL)=218.510 | | E(DIHE)=2210.636 E(IMPR)=53.624 E(VDW )=1693.580 E(ELEC)=-22931.098 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=36.535 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-18135.360 grad(E)=0.552 E(BOND)=581.182 E(ANGL)=218.710 | | E(DIHE)=2210.556 E(IMPR)=53.372 E(VDW )=1695.091 E(ELEC)=-22933.213 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=36.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-18135.404 grad(E)=0.670 E(BOND)=581.175 E(ANGL)=218.807 | | E(DIHE)=2210.539 E(IMPR)=53.397 E(VDW )=1695.482 E(ELEC)=-22933.752 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=36.573 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-18135.813 grad(E)=1.341 E(BOND)=580.845 E(ANGL)=218.828 | | E(DIHE)=2210.595 E(IMPR)=53.743 E(VDW )=1697.374 E(ELEC)=-22936.211 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=36.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-18136.067 grad(E)=0.788 E(BOND)=580.911 E(ANGL)=218.772 | | E(DIHE)=2210.572 E(IMPR)=53.319 E(VDW )=1696.645 E(ELEC)=-22935.272 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=36.610 | | 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= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-18136.960 grad(E)=0.506 E(BOND)=580.851 E(ANGL)=218.665 | | E(DIHE)=2210.589 E(IMPR)=53.020 E(VDW )=1697.869 E(ELEC)=-22937.016 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=36.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-18137.082 grad(E)=0.639 E(BOND)=580.927 E(ANGL)=218.679 | | E(DIHE)=2210.602 E(IMPR)=53.015 E(VDW )=1698.526 E(ELEC)=-22937.938 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=36.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18137.974 grad(E)=0.558 E(BOND)=581.386 E(ANGL)=218.673 | | E(DIHE)=2210.532 E(IMPR)=52.972 E(VDW )=1699.870 E(ELEC)=-22940.592 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=36.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-18138.075 grad(E)=0.761 E(BOND)=581.682 E(ANGL)=218.725 | | E(DIHE)=2210.502 E(IMPR)=53.117 E(VDW )=1700.504 E(ELEC)=-22941.830 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=36.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18138.841 grad(E)=0.831 E(BOND)=582.676 E(ANGL)=218.741 | | E(DIHE)=2210.517 E(IMPR)=53.219 E(VDW )=1702.458 E(ELEC)=-22945.762 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=36.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18138.883 grad(E)=0.663 E(BOND)=582.453 E(ANGL)=218.713 | | E(DIHE)=2210.513 E(IMPR)=53.085 E(VDW )=1702.091 E(ELEC)=-22945.031 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=36.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18139.695 grad(E)=0.516 E(BOND)=582.607 E(ANGL)=218.465 | | E(DIHE)=2210.519 E(IMPR)=53.068 E(VDW )=1703.254 E(ELEC)=-22946.924 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=36.938 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-18139.800 grad(E)=0.697 E(BOND)=582.762 E(ANGL)=218.390 | | E(DIHE)=2210.525 E(IMPR)=53.228 E(VDW )=1703.855 E(ELEC)=-22947.888 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=36.964 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-18140.581 grad(E)=0.792 E(BOND)=582.834 E(ANGL)=218.151 | | E(DIHE)=2210.510 E(IMPR)=53.213 E(VDW )=1705.665 E(ELEC)=-22950.329 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=37.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-18140.598 grad(E)=0.684 E(BOND)=582.798 E(ANGL)=218.166 | | E(DIHE)=2210.511 E(IMPR)=53.143 E(VDW )=1705.429 E(ELEC)=-22950.014 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=37.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-18141.381 grad(E)=0.606 E(BOND)=582.841 E(ANGL)=218.038 | | E(DIHE)=2210.538 E(IMPR)=52.954 E(VDW )=1706.983 E(ELEC)=-22952.168 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=37.057 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-18141.383 grad(E)=0.630 E(BOND)=582.851 E(ANGL)=218.037 | | E(DIHE)=2210.539 E(IMPR)=52.965 E(VDW )=1707.051 E(ELEC)=-22952.260 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=37.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18142.298 grad(E)=0.497 E(BOND)=582.908 E(ANGL)=217.971 | | E(DIHE)=2210.499 E(IMPR)=52.933 E(VDW )=1708.483 E(ELEC)=-22954.557 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=37.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-18142.423 grad(E)=0.682 E(BOND)=583.053 E(ANGL)=218.013 | | E(DIHE)=2210.481 E(IMPR)=53.065 E(VDW )=1709.251 E(ELEC)=-22955.770 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=37.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18142.765 grad(E)=1.342 E(BOND)=582.860 E(ANGL)=218.180 | | E(DIHE)=2210.471 E(IMPR)=53.688 E(VDW )=1711.439 E(ELEC)=-22958.885 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=37.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-18143.045 grad(E)=0.761 E(BOND)=582.878 E(ANGL)=218.072 | | E(DIHE)=2210.473 E(IMPR)=53.133 E(VDW )=1710.554 E(ELEC)=-22957.637 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=37.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-18143.885 grad(E)=0.452 E(BOND)=582.517 E(ANGL)=218.114 | | E(DIHE)=2210.474 E(IMPR)=52.931 E(VDW )=1711.788 E(ELEC)=-22959.183 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=37.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-18144.002 grad(E)=0.559 E(BOND)=582.427 E(ANGL)=218.205 | | E(DIHE)=2210.478 E(IMPR)=52.966 E(VDW )=1712.459 E(ELEC)=-22960.010 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=37.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18144.726 grad(E)=0.419 E(BOND)=582.123 E(ANGL)=217.814 | | E(DIHE)=2210.360 E(IMPR)=53.127 E(VDW )=1713.468 E(ELEC)=-22961.106 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=37.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-18144.893 grad(E)=0.595 E(BOND)=582.018 E(ANGL)=217.597 | | E(DIHE)=2210.273 E(IMPR)=53.404 E(VDW )=1714.247 E(ELEC)=-22961.938 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=37.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-18145.454 grad(E)=0.899 E(BOND)=582.195 E(ANGL)=217.293 | | E(DIHE)=2210.417 E(IMPR)=53.620 E(VDW )=1716.217 E(ELEC)=-22964.673 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=37.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-18145.543 grad(E)=0.638 E(BOND)=582.098 E(ANGL)=217.343 | | E(DIHE)=2210.376 E(IMPR)=53.411 E(VDW )=1715.680 E(ELEC)=-22963.934 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=37.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18146.214 grad(E)=0.608 E(BOND)=582.395 E(ANGL)=217.376 | | E(DIHE)=2210.418 E(IMPR)=53.396 E(VDW )=1717.145 E(ELEC)=-22966.374 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=37.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-18146.214 grad(E)=0.627 E(BOND)=582.409 E(ANGL)=217.380 | | E(DIHE)=2210.420 E(IMPR)=53.408 E(VDW )=1717.193 E(ELEC)=-22966.452 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=37.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18146.939 grad(E)=0.550 E(BOND)=582.767 E(ANGL)=217.501 | | E(DIHE)=2210.335 E(IMPR)=53.367 E(VDW )=1718.596 E(ELEC)=-22968.910 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=37.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-18146.951 grad(E)=0.621 E(BOND)=582.841 E(ANGL)=217.533 | | E(DIHE)=2210.324 E(IMPR)=53.412 E(VDW )=1718.799 E(ELEC)=-22969.262 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=37.102 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-18147.518 grad(E)=0.772 E(BOND)=583.132 E(ANGL)=217.366 | | E(DIHE)=2210.394 E(IMPR)=53.440 E(VDW )=1720.284 E(ELEC)=-22971.547 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=37.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18147.545 grad(E)=0.627 E(BOND)=583.057 E(ANGL)=217.379 | | E(DIHE)=2210.381 E(IMPR)=53.351 E(VDW )=1720.018 E(ELEC)=-22971.143 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=37.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-18148.245 grad(E)=0.461 E(BOND)=583.185 E(ANGL)=217.097 | | E(DIHE)=2210.393 E(IMPR)=53.228 E(VDW )=1721.178 E(ELEC)=-22972.731 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=37.014 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18148.267 grad(E)=0.540 E(BOND)=583.248 E(ANGL)=217.060 | | E(DIHE)=2210.397 E(IMPR)=53.262 E(VDW )=1721.428 E(ELEC)=-22973.068 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=37.004 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-18148.839 grad(E)=0.664 E(BOND)=583.347 E(ANGL)=217.135 | | E(DIHE)=2210.326 E(IMPR)=53.263 E(VDW )=1722.537 E(ELEC)=-22974.782 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=36.956 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18148.841 grad(E)=0.709 E(BOND)=583.362 E(ANGL)=217.145 | | E(DIHE)=2210.322 E(IMPR)=53.286 E(VDW )=1722.616 E(ELEC)=-22974.902 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=36.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18149.425 grad(E)=0.497 E(BOND)=583.661 E(ANGL)=217.481 | | E(DIHE)=2210.252 E(IMPR)=53.047 E(VDW )=1723.850 E(ELEC)=-22976.983 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=36.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18149.425 grad(E)=0.504 E(BOND)=583.668 E(ANGL)=217.488 | | E(DIHE)=2210.251 E(IMPR)=53.048 E(VDW )=1723.870 E(ELEC)=-22977.016 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=36.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18149.907 grad(E)=0.377 E(BOND)=583.715 E(ANGL)=217.605 | | E(DIHE)=2210.221 E(IMPR)=52.974 E(VDW )=1724.411 E(ELEC)=-22978.112 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=36.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0003 ----------------------- | Etotal =-18150.207 grad(E)=0.536 E(BOND)=583.973 E(ANGL)=217.900 | | E(DIHE)=2210.178 E(IMPR)=53.023 E(VDW )=1725.300 E(ELEC)=-22979.887 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=36.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-18150.693 grad(E)=0.853 E(BOND)=583.631 E(ANGL)=217.840 | | E(DIHE)=2210.079 E(IMPR)=53.339 E(VDW )=1726.665 E(ELEC)=-22981.533 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=36.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-18150.774 grad(E)=0.605 E(BOND)=583.683 E(ANGL)=217.828 | | E(DIHE)=2210.105 E(IMPR)=53.117 E(VDW )=1726.286 E(ELEC)=-22981.082 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=36.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18151.359 grad(E)=0.500 E(BOND)=583.228 E(ANGL)=217.526 | | E(DIHE)=2210.107 E(IMPR)=53.138 E(VDW )=1727.236 E(ELEC)=-22981.856 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=36.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18151.359 grad(E)=0.515 E(BOND)=583.218 E(ANGL)=217.519 | | E(DIHE)=2210.107 E(IMPR)=53.148 E(VDW )=1727.266 E(ELEC)=-22981.881 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=36.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-18151.854 grad(E)=0.516 E(BOND)=583.057 E(ANGL)=217.251 | | E(DIHE)=2210.097 E(IMPR)=53.207 E(VDW )=1727.965 E(ELEC)=-22982.734 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=36.951 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-18151.868 grad(E)=0.610 E(BOND)=583.043 E(ANGL)=217.209 | | E(DIHE)=2210.095 E(IMPR)=53.271 E(VDW )=1728.109 E(ELEC)=-22982.907 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=36.956 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18152.285 grad(E)=0.615 E(BOND)=583.153 E(ANGL)=217.091 | | E(DIHE)=2210.025 E(IMPR)=53.403 E(VDW )=1728.952 E(ELEC)=-22984.316 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=37.004 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-18152.299 grad(E)=0.517 E(BOND)=583.122 E(ANGL)=217.099 | | E(DIHE)=2210.035 E(IMPR)=53.331 E(VDW )=1728.822 E(ELEC)=-22984.101 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=36.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18152.764 grad(E)=0.367 E(BOND)=583.198 E(ANGL)=217.125 | | E(DIHE)=2209.986 E(IMPR)=53.315 E(VDW )=1729.291 E(ELEC)=-22985.126 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=37.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-18152.893 grad(E)=0.508 E(BOND)=583.343 E(ANGL)=217.194 | | E(DIHE)=2209.948 E(IMPR)=53.436 E(VDW )=1729.706 E(ELEC)=-22986.018 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=37.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18153.351 grad(E)=0.689 E(BOND)=583.369 E(ANGL)=217.047 | | E(DIHE)=2209.959 E(IMPR)=53.503 E(VDW )=1730.615 E(ELEC)=-22987.365 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=37.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-18153.366 grad(E)=0.580 E(BOND)=583.346 E(ANGL)=217.058 | | E(DIHE)=2209.957 E(IMPR)=53.441 E(VDW )=1730.474 E(ELEC)=-22987.159 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=37.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-18153.810 grad(E)=0.529 E(BOND)=583.277 E(ANGL)=216.907 | | E(DIHE)=2210.002 E(IMPR)=53.327 E(VDW )=1731.224 E(ELEC)=-22988.057 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=37.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-18153.812 grad(E)=0.498 E(BOND)=583.276 E(ANGL)=216.912 | | E(DIHE)=2209.999 E(IMPR)=53.316 E(VDW )=1731.180 E(ELEC)=-22988.004 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=37.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18154.286 grad(E)=0.358 E(BOND)=583.216 E(ANGL)=216.882 | | E(DIHE)=2209.994 E(IMPR)=53.217 E(VDW )=1731.621 E(ELEC)=-22988.719 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=37.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-18154.423 grad(E)=0.491 E(BOND)=583.257 E(ANGL)=216.911 | | E(DIHE)=2209.992 E(IMPR)=53.250 E(VDW )=1732.027 E(ELEC)=-22989.361 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=37.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-18154.782 grad(E)=0.798 E(BOND)=583.707 E(ANGL)=216.945 | | E(DIHE)=2209.933 E(IMPR)=53.749 E(VDW )=1732.852 E(ELEC)=-22991.448 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=37.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-18154.848 grad(E)=0.562 E(BOND)=583.549 E(ANGL)=216.914 | | E(DIHE)=2209.949 E(IMPR)=53.498 E(VDW )=1732.616 E(ELEC)=-22990.859 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=37.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18155.306 grad(E)=0.479 E(BOND)=583.925 E(ANGL)=216.917 | | E(DIHE)=2210.017 E(IMPR)=53.635 E(VDW )=1733.177 E(ELEC)=-22992.441 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=37.122 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-18155.309 grad(E)=0.516 E(BOND)=583.965 E(ANGL)=216.923 | | E(DIHE)=2210.023 E(IMPR)=53.668 E(VDW )=1733.225 E(ELEC)=-22992.576 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=37.120 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18155.690 grad(E)=0.517 E(BOND)=584.087 E(ANGL)=216.874 | | E(DIHE)=2210.070 E(IMPR)=53.727 E(VDW )=1733.712 E(ELEC)=-22993.599 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=37.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-18155.690 grad(E)=0.527 E(BOND)=584.091 E(ANGL)=216.874 | | E(DIHE)=2210.071 E(IMPR)=53.732 E(VDW )=1733.722 E(ELEC)=-22993.618 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=37.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18156.134 grad(E)=0.412 E(BOND)=583.962 E(ANGL)=216.744 | | E(DIHE)=2210.005 E(IMPR)=53.744 E(VDW )=1734.195 E(ELEC)=-22994.190 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=37.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-18156.147 grad(E)=0.481 E(BOND)=583.953 E(ANGL)=216.731 | | E(DIHE)=2209.993 E(IMPR)=53.790 E(VDW )=1734.292 E(ELEC)=-22994.303 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=37.056 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18156.609 grad(E)=0.374 E(BOND)=583.780 E(ANGL)=216.499 | | E(DIHE)=2210.009 E(IMPR)=53.698 E(VDW )=1734.723 E(ELEC)=-22994.671 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=37.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18156.649 grad(E)=0.472 E(BOND)=583.752 E(ANGL)=216.432 | | E(DIHE)=2210.016 E(IMPR)=53.733 E(VDW )=1734.898 E(ELEC)=-22994.815 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=37.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18156.954 grad(E)=0.707 E(BOND)=583.860 E(ANGL)=216.534 | | E(DIHE)=2210.169 E(IMPR)=53.649 E(VDW )=1735.392 E(ELEC)=-22995.858 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=36.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-18157.001 grad(E)=0.512 E(BOND)=583.804 E(ANGL)=216.489 | | E(DIHE)=2210.127 E(IMPR)=53.592 E(VDW )=1735.258 E(ELEC)=-22995.580 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=37.000 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18157.382 grad(E)=0.432 E(BOND)=583.906 E(ANGL)=216.674 | | E(DIHE)=2210.194 E(IMPR)=53.463 E(VDW )=1735.563 E(ELEC)=-22996.485 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=36.997 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18157.385 grad(E)=0.468 E(BOND)=583.922 E(ANGL)=216.695 | | E(DIHE)=2210.200 E(IMPR)=53.471 E(VDW )=1735.591 E(ELEC)=-22996.566 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=36.997 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-18157.802 grad(E)=0.350 E(BOND)=583.848 E(ANGL)=216.694 | | E(DIHE)=2210.159 E(IMPR)=53.386 E(VDW )=1735.847 E(ELEC)=-22997.056 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=36.998 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-18157.888 grad(E)=0.464 E(BOND)=583.862 E(ANGL)=216.736 | | E(DIHE)=2210.133 E(IMPR)=53.413 E(VDW )=1736.032 E(ELEC)=-22997.398 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=37.000 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-18158.081 grad(E)=0.903 E(BOND)=583.593 E(ANGL)=216.430 | | E(DIHE)=2210.097 E(IMPR)=53.752 E(VDW )=1736.439 E(ELEC)=-22997.725 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=36.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-18158.199 grad(E)=0.539 E(BOND)=583.663 E(ANGL)=216.526 | | E(DIHE)=2210.109 E(IMPR)=53.490 E(VDW )=1736.281 E(ELEC)=-22997.602 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=36.995 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18158.576 grad(E)=0.370 E(BOND)=583.545 E(ANGL)=216.321 | | E(DIHE)=2210.114 E(IMPR)=53.442 E(VDW )=1736.537 E(ELEC)=-22997.861 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=36.985 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18158.594 grad(E)=0.431 E(BOND)=583.538 E(ANGL)=216.280 | | E(DIHE)=2210.116 E(IMPR)=53.470 E(VDW )=1736.607 E(ELEC)=-22997.930 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=36.983 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18158.928 grad(E)=0.366 E(BOND)=583.708 E(ANGL)=216.379 | | E(DIHE)=2210.083 E(IMPR)=53.405 E(VDW )=1736.798 E(ELEC)=-22998.633 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=36.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-18158.972 grad(E)=0.490 E(BOND)=583.827 E(ANGL)=216.451 | | E(DIHE)=2210.067 E(IMPR)=53.444 E(VDW )=1736.899 E(ELEC)=-22998.998 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=36.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18159.339 grad(E)=0.457 E(BOND)=584.273 E(ANGL)=216.650 | | E(DIHE)=2209.956 E(IMPR)=53.535 E(VDW )=1737.169 E(ELEC)=-23000.263 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=36.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-18159.339 grad(E)=0.445 E(BOND)=584.258 E(ANGL)=216.642 | | E(DIHE)=2209.959 E(IMPR)=53.526 E(VDW )=1737.162 E(ELEC)=-23000.227 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=36.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18159.681 grad(E)=0.375 E(BOND)=584.372 E(ANGL)=216.572 | | E(DIHE)=2210.007 E(IMPR)=53.521 E(VDW )=1737.381 E(ELEC)=-23000.848 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=36.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18159.694 grad(E)=0.440 E(BOND)=584.417 E(ANGL)=216.566 | | E(DIHE)=2210.019 E(IMPR)=53.556 E(VDW )=1737.435 E(ELEC)=-23000.996 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=36.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-18159.962 grad(E)=0.597 E(BOND)=584.269 E(ANGL)=216.508 | | E(DIHE)=2209.970 E(IMPR)=53.554 E(VDW )=1737.663 E(ELEC)=-23001.196 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=36.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-18159.979 grad(E)=0.480 E(BOND)=584.283 E(ANGL)=216.510 | | E(DIHE)=2209.979 E(IMPR)=53.511 E(VDW )=1737.617 E(ELEC)=-23001.158 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=36.906 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18160.273 grad(E)=0.404 E(BOND)=584.166 E(ANGL)=216.490 | | E(DIHE)=2209.880 E(IMPR)=53.428 E(VDW )=1737.791 E(ELEC)=-23001.277 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=36.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18160.274 grad(E)=0.414 E(BOND)=584.164 E(ANGL)=216.491 | | E(DIHE)=2209.877 E(IMPR)=53.431 E(VDW )=1737.797 E(ELEC)=-23001.281 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=36.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18160.572 grad(E)=0.347 E(BOND)=584.241 E(ANGL)=216.497 | | E(DIHE)=2209.863 E(IMPR)=53.342 E(VDW )=1737.925 E(ELEC)=-23001.670 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=36.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-18160.628 grad(E)=0.479 E(BOND)=584.333 E(ANGL)=216.526 | | E(DIHE)=2209.855 E(IMPR)=53.352 E(VDW )=1738.011 E(ELEC)=-23001.926 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=36.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18160.798 grad(E)=0.656 E(BOND)=584.595 E(ANGL)=216.781 | | E(DIHE)=2209.834 E(IMPR)=53.347 E(VDW )=1738.195 E(ELEC)=-23002.724 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=36.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-18160.861 grad(E)=0.426 E(BOND)=584.486 E(ANGL)=216.680 | | E(DIHE)=2209.841 E(IMPR)=53.264 E(VDW )=1738.131 E(ELEC)=-23002.452 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=36.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18161.146 grad(E)=0.308 E(BOND)=584.421 E(ANGL)=216.820 | | E(DIHE)=2209.824 E(IMPR)=53.190 E(VDW )=1738.205 E(ELEC)=-23002.763 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=36.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18161.232 grad(E)=0.403 E(BOND)=584.417 E(ANGL)=216.989 | | E(DIHE)=2209.811 E(IMPR)=53.198 E(VDW )=1738.276 E(ELEC)=-23003.050 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=36.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18161.502 grad(E)=0.491 E(BOND)=584.109 E(ANGL)=216.817 | | E(DIHE)=2209.839 E(IMPR)=53.237 E(VDW )=1738.439 E(ELEC)=-23003.072 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=36.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-18161.508 grad(E)=0.436 E(BOND)=584.139 E(ANGL)=216.832 | | E(DIHE)=2209.835 E(IMPR)=53.209 E(VDW )=1738.419 E(ELEC)=-23003.070 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=36.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18161.780 grad(E)=0.425 E(BOND)=583.889 E(ANGL)=216.496 | | E(DIHE)=2209.902 E(IMPR)=53.281 E(VDW )=1738.525 E(ELEC)=-23003.024 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=36.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18161.780 grad(E)=0.420 E(BOND)=583.891 E(ANGL)=216.500 | | E(DIHE)=2209.901 E(IMPR)=53.279 E(VDW )=1738.524 E(ELEC)=-23003.025 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=36.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18162.059 grad(E)=0.437 E(BOND)=583.862 E(ANGL)=216.445 | | E(DIHE)=2209.912 E(IMPR)=53.326 E(VDW )=1738.614 E(ELEC)=-23003.358 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=36.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-18162.061 grad(E)=0.471 E(BOND)=583.865 E(ANGL)=216.443 | | E(DIHE)=2209.914 E(IMPR)=53.345 E(VDW )=1738.622 E(ELEC)=-23003.387 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=36.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 4 VAL HA set-j-atoms 5 HIS HN R= 3.242 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.282 E(NOE)= 3.966 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.107 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.217 E(NOE)= 2.350 ========== spectrum 1 restraint 509 ========== set-i-atoms 78 VAL HN set-j-atoms 79 SER HN R= 3.864 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.224 E(NOE)= 2.503 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.301 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.281 E(NOE)= 3.961 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 4 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 4 of 1137 NOEs X-PLOR> evaluate ($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 4 ========== set-i-atoms 4 VAL HA set-j-atoms 5 HIS HN R= 3.242 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.282 E(NOE)= 3.966 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 3.009 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.149 E(NOE)= 1.116 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.086 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.136 E(NOE)= 0.920 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.107 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.217 E(NOE)= 2.350 ========== spectrum 1 restraint 148 ========== set-i-atoms 12 PHE HZ set-j-atoms 34 LEU HB1 R= 5.601 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 402 ========== set-i-atoms 93 GLN HN set-j-atoms 94 ALA HN R= 4.140 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 444 ========== set-i-atoms 68 SER HA set-j-atoms 69 LYS HN R= 3.346 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 482 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.811 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.131 E(NOE)= 0.857 ========== spectrum 1 restraint 485 ========== set-i-atoms 70 THR HB set-j-atoms 71 VAL HN R= 3.370 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.130 E(NOE)= 0.842 ========== spectrum 1 restraint 509 ========== set-i-atoms 78 VAL HN set-j-atoms 79 SER HN R= 3.864 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.224 E(NOE)= 2.503 ========== 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)= 1.124 ========== spectrum 1 restraint 541 ========== set-i-atoms 48 ASN HN set-j-atoms 48 ASN HA R= 2.755 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 543 ========== set-i-atoms 48 ASN HN set-j-atoms 49 GLY HN R= 3.518 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.158 E(NOE)= 1.252 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.301 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.281 E(NOE)= 3.961 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.820 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.110 E(NOE)= 0.608 ========== spectrum 1 restraint 605 ========== set-i-atoms 26 PRO HB1 set-j-atoms 29 THR HN R= 4.337 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.284 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.114 E(NOE)= 0.647 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.493 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.163 E(NOE)= 1.332 ========== spectrum 1 restraint 620 ========== set-i-atoms 8 LEU HB2 set-j-atoms 9 GLU HN R= 4.106 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.126 E(NOE)= 0.788 ========== spectrum 1 restraint 651 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HA2 R= 5.636 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.136 E(NOE)= 0.923 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.590 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.150 E(NOE)= 1.124 NOEPRI: RMS diff. = 0.025, #(violat.> 0.1)= 22 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.1)= 22 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.254454E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.560 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.559751 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 C | 9 N ) 1.278 1.329 -0.051 0.648 250.000 ( 9 C | 10 N ) 1.266 1.329 -0.063 0.993 250.000 ( 48 C | 49 N ) 1.264 1.329 -0.065 1.066 250.000 ( 75 N | 75 CA ) 1.406 1.458 -0.052 0.689 250.000 ( 78 N | 78 CA ) 1.404 1.458 -0.054 0.732 250.000 ( 81 N | 81 CA ) 1.396 1.458 -0.062 0.961 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190285E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 HN | 5 N | 5 CA ) 128.061 119.237 8.824 1.186 50.000 ( 5 N | 5 CA | 5 HA ) 102.845 108.051 -5.206 0.413 50.000 ( 5 N | 5 CA | 5 CB ) 115.529 110.476 5.052 1.944 250.000 ( 5 HA | 5 CA | 5 C ) 103.968 108.991 -5.024 0.384 50.000 ( 4 C | 5 N | 5 HN ) 110.785 119.249 -8.464 1.091 50.000 ( 20 N | 20 CA | 20 C ) 105.332 111.140 -5.807 2.568 250.000 ( 34 HN | 34 N | 34 CA ) 113.534 119.237 -5.703 0.495 50.000 ( 34 CB | 34 CG | 34 HG ) 102.860 109.249 -6.388 0.622 50.000 ( 42 N | 42 CA | 42 C ) 105.431 111.140 -5.709 2.482 250.000 ( 48 N | 48 CA | 48 HA ) 99.853 108.051 -8.198 1.024 50.000 ( 48 N | 48 CA | 48 CB ) 115.664 110.476 5.188 2.049 250.000 ( 49 N | 49 CA | 49 C ) 105.821 112.500 -6.679 3.397 250.000 ( 48 C | 49 N | 49 HN ) 113.052 119.249 -6.197 0.585 50.000 ( 51 CE | 51 NZ | 51 HZ3 ) 115.184 109.469 5.715 0.497 50.000 ( 75 HN | 75 N | 75 CA ) 113.970 119.237 -5.266 0.422 50.000 ( 75 CD | 75 NE | 75 HE ) 111.602 118.099 -6.496 0.643 50.000 ( 75 HH11| 75 NH1 | 75 HH12) 114.403 120.002 -5.598 0.477 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.090 120.002 -5.912 0.532 50.000 ( 78 HN | 78 N | 78 CA ) 110.402 119.237 -8.835 1.189 50.000 ( 78 N | 78 CA | 78 C ) 101.982 111.140 -9.158 6.387 250.000 ( 77 C | 78 N | 78 CA ) 127.052 121.654 5.398 2.219 250.000 ( 78 C | 79 N | 79 HN ) 113.357 119.249 -5.892 0.529 50.000 ( 81 HN | 81 N | 81 CA ) 111.301 119.237 -7.936 0.959 50.000 ( 81 CA | 81 CB | 81 HB2 ) 103.086 109.283 -6.197 0.585 50.000 ( 80 C | 81 N | 81 HN ) 125.995 119.249 6.747 0.693 50.000 ( 91 CA | 91 CB | 91 HB ) 102.266 108.278 -6.012 0.550 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.102 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10205 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -173.539 180.000 -6.461 1.271 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 174.641 180.000 5.359 0.875 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -174.602 180.000 -5.398 0.888 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) 172.033 180.000 7.967 1.933 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 171.794 180.000 8.206 2.051 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 167.275 180.000 12.725 4.933 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 168.769 180.000 11.231 3.842 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -173.460 180.000 -6.540 1.303 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.191 180.000 5.809 1.028 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.856 180.000 5.144 0.806 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 174.761 180.000 5.239 0.836 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.316 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.31557 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($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 4907 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4907 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 155670 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3570.538 grad(E)=2.555 E(BOND)=53.634 E(ANGL)=174.410 | | E(DIHE)=441.983 E(IMPR)=53.345 E(VDW )=-365.935 E(ELEC)=-3967.112 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=36.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4907 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_17.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4907 current= 0 HEAP: maximum use= 2463603 current use= 822672 X-PLOR: total CPU time= 897.6800 s X-PLOR: entry time at 22:45:08 3-Feb-04 X-PLOR: exit time at 23:00:06 3-Feb-04